4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C14H17ClN4OS — CID 137005050

IUPAC4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNCc1ccc(Cl)cc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C14H17ClN4OS/c1-2-5-17-8-9-3-4-10(15)6-11(9)21-14-18-12(16)7-13(20)19-14/h3-4,6-7,17H,2,5,8H2,1H3,(H3,16,18,19,20)
InChIKeyHKIYMFVXDMNABQ-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.66
Rot. Bonds6

About 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 137005050) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID137005050
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNCc1ccc(Cl)cc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C14H17ClN4OS/c1-2-5-17-8-9-3-4-10(15)6-11(9)21-14-18-12(16)7-13(20)19-14/h3-4,6-7,17H,2,5,8H2,1H3,(H3,16,18,19,20)
InChIKeyHKIYMFVXDMNABQ-UHFFFAOYSA-N
XLogP2.66
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 136962428
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
4-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005032
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 136858475
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 114864238
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
CID 63814936
4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 136835819
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 137005050) is 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is CCCNCc1ccc(Cl)cc1Sc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HKIYMFVXDMNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-2-5-17-8-9-3-4-10(15)6-11(9)21-14-18-12(16)7-13(20)19-14/h3-4,6-7,17H,2,5,8H2,1H3,(H3,16,18,19,20).
What are the key properties of 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.84 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137005050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).