N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

C13H14ClN5OS — CID 2956876

IUPACN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-7(21-13-18-10(15)6-11(16)19-13)12(20)17-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyPVYLBVFBQDGMAG-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.41
Rot. Bonds4

About N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (PubChem CID 2956876) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
PubChem CID2956876
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC NameN-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-7(21-13-18-10(15)6-11(16)19-13)12(20)17-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyPVYLBVFBQDGMAG-UHFFFAOYSA-N
XLogP2.41
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (CID 2956876) is N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is CC(Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is PVYLBVFBQDGMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-7(21-13-18-10(15)6-11(16)19-13)12(20)17-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 323.81 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2956876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).