2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine

C24H32N6O2S — CID 145086933

IUPAC2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(/C(C)=N/NC)c(NC3CCS(=O)(=O)CC3)n2)c1
InChIInChI=1S/C24H32N6O2S/c1-6-18(16-30(4)5)19-8-7-9-20(14-19)23-26-15-22(17(2)29-25-3)24(28-23)27-21-10-12-33(31,32)13-11-21/h6-9,14-16,21,25H,1,10-13H2,2-5H3,(H,26,27,28)/b18-16+,29-17+
InChIKeySODVPXYVXRNCKM-KADBGPLJSA-N
MW468.63 g/mol
LogP3.16
Rot. Bonds8

About 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine

2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine (PubChem CID 145086933) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine
PubChem CID145086933
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(/C(C)=N/NC)c(NC3CCS(=O)(=O)CC3)n2)c1
InChIInChI=1S/C24H32N6O2S/c1-6-18(16-30(4)5)19-8-7-9-20(14-19)23-26-15-22(17(2)29-25-3)24(28-23)27-21-10-12-33(31,32)13-11-21/h6-9,14-16,21,25H,1,10-13H2,2-5H3,(H,26,27,28)/b18-16+,29-17+
InChIKeySODVPXYVXRNCKM-KADBGPLJSA-N
XLogP3.16
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine?
The IUPAC name of 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine (CID 145086933) is 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine is C=C/C(=C\N(C)C)c1cccc(-c2ncc(/C(C)=N/NC)c(NC3CCS(=O)(=O)CC3)n2)c1.
What is the InChIKey of 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine?
The InChIKey is SODVPXYVXRNCKM-KADBGPLJSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-6-18(16-30(4)5)19-8-7-9-20(14-19)23-26-15-22(17(2)29-25-3)24(28-23)27-21-10-12-33(31,32)13-11-21/h6-9,14-16,21,25H,1,10-13H2,2-5H3,(H,26,27,28)/b18-16+,29-17+.
What are the key properties of 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine?
2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine has a molecular weight of 468.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine is sourced from PubChem (CID 145086933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).