2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen

C62H70Cl4I2N14O6 — CID 159003656

About 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen

2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen (PubChem CID 159003656) has the molecular formula C62H70Cl4I2N14O6 and a molecular weight of 1502.95 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
• PubChem CID: 159003656
• Molecular Formula: C62H70Cl4I2N14O6
• Molecular Weight: 1502.95 g/mol
• Exact Mass: 1500.24
• IUPAC Name: 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
• SMILES: CCCN(C)c1nc(Cl)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.CCCN(C)c1nc(Cl)ncc1I.CCCN(C)c1nc(Nc2ccc(C(=O)OC)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.Clc1ncc(I)c(Cl)n1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H29N5O4.C21H21ClN4O2.C8H11ClIN3.C4HCl2IN2.4H2/c1-4-17-33(2)25-21(19-30-29(32-25)31-22-15-13-20(14-16-22)28(37)38-3)10-6-5-9-18-34-26(35)23-11-7-8-12-24(23)27(34)36;1-3-12-25(2)18-15(14-23-21(22)24-18)9-5-4-8-13-26-19(27)16-10-6-7-11-17(16)20(26)28;1-3-4-13(2)7-6(10)5-11-8(9)12-7;5-3-2(7)1-8-4(6)9-3;;;;/h7-8,11-16,19H,4-5,9,17-18H2,1-3H3,(H,30,31,32);6-7,10-11,14H,3-4,8,12-13H2,1-2H3;5H,3-4H2,1-2H3;1H;4*1H
• InChIKey: JRQOWLBGCZFBMF-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 225.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.95
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?

The IUPAC name of 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen (CID 159003656) is 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen.

What is the SMILES notation for 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?

The canonical SMILES for 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen is CCCN(C)c1nc(Cl)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.CCCN(C)c1nc(Cl)ncc1I.CCCN(C)c1nc(Nc2ccc(C(=O)OC)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.Clc1ncc(I)c(Cl)n1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?

The InChIKey is JRQOWLBGCZFBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4.C21H21ClN4O2.C8H11ClIN3.C4HCl2IN2.4H2/c1-4-17-33(2)25-21(19-30-29(32-25)31-22-15-13-20(14-16-22)28(37)38-3)10-6-5-9-18-34-26(35)23-11-7-8-12-24(23)27(34)36;1-3-12-25(2)18-15(14-23-21(22)24-18)9-5-4-8-13-26-19(27)16-10-6-7-11-17(16)20(26)28;1-3-4-13(2)7-6(10)5-11-8(9)12-7;5-3-2(7)1-8-4(6)9-3;;;;/h7-8,11-16,19H,4-5,9,17-18H2,1-3H3,(H,30,31,32);6-7,10-11,14H,3-4,8,12-13H2,1-2H3;5H,3-4H2,1-2H3;1H;4*1H.

What are the key properties of 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?

2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen has a molecular weight of 1502.95 g/mol, XLogP of 13.64, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen is sourced from PubChem (CID 159003656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).