(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate

C44H55Cl3N14O10S3 — CID 160627341

About (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate

(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate (PubChem CID 160627341) has the molecular formula C44H55Cl3N14O10S3 and a molecular weight of 1142.57 g/mol. Its IUPAC name is (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate.

Molecular Properties

• Compound Name: (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
• PubChem CID: 160627341
• Molecular Formula: C44H55Cl3N14O10S3
• Molecular Weight: 1142.57 g/mol
• Exact Mass: 1140.25
• IUPAC Name: (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
• SMILES: CCOC(=O)CN(Cc1cccc(CC)c1)c1nc(CS)nc(N)c1[N+](=O)[O-].CCOC(=O)CNCc1cccc(CN2CCCC2)c1.Nc1nc(CS)nc(Cl)c1[N+](=O)[O-].O=[N+]([O-])c1c(Cl)nc(CS)nc1Cl
• InChI: InChI=1S/C18H23N5O4S.C16H24N2O2.C5H3Cl2N3O2S.C5H5ClN4O2S/c1-3-12-6-5-7-13(8-12)9-22(10-15(24)27-4-2)18-16(23(25)26)17(19)20-14(11-28)21-18;1-2-20-16(19)12-17-11-14-6-5-7-15(10-14)13-18-8-3-4-9-18;2*6-4-3(10(11)12)5(7)9-2(1-13)8-4/h5-8,28H,3-4,9-11H2,1-2H3,(H2,19,20,21);5-7,10,17H,2-4,8-9,11-13H2,1H3;13H,1H2;13H,1H2,(H2,7,8,9)
• InChIKey: RHMBAULWRXCVLQ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 329.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.57
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?

The IUPAC name of (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate (CID 160627341) is (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate.

What is the SMILES notation for (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?

The canonical SMILES for (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate is CCOC(=O)CN(Cc1cccc(CC)c1)c1nc(CS)nc(N)c1[N+](=O)[O-].CCOC(=O)CNCc1cccc(CN2CCCC2)c1.Nc1nc(CS)nc(Cl)c1[N+](=O)[O-].O=[N+]([O-])c1c(Cl)nc(CS)nc1Cl.

What is the InChIKey of (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?

The InChIKey is RHMBAULWRXCVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S.C16H24N2O2.C5H3Cl2N3O2S.C5H5ClN4O2S/c1-3-12-6-5-7-13(8-12)9-22(10-15(24)27-4-2)18-16(23(25)26)17(19)20-14(11-28)21-18;1-2-20-16(19)12-17-11-14-6-5-7-15(10-14)13-18-8-3-4-9-18;2*6-4-3(10(11)12)5(7)9-2(1-13)8-4/h5-8,28H,3-4,9-11H2,1-2H3,(H2,19,20,21);5-7,10,17H,2-4,8-9,11-13H2,1H3;13H,1H2;13H,1H2,(H2,7,8,9).

What are the key properties of (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?

(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate has a molecular weight of 1142.57 g/mol, XLogP of 7.64, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate is sourced from PubChem (CID 160627341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).