2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine

C18H21ClN6S — CID 20604039

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2cc(C)[nH]n2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN6S/c1-3-7-20-15-10-16(21-17-8-12(2)24-25-17)23-18(22-15)26-11-13-5-4-6-14(19)9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyQINIQQBANYAZSJ-UHFFFAOYSA-N
MW388.93 g/mol
LogP5.02
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine

2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 20604039) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID20604039
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2cc(C)[nH]n2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN6S/c1-3-7-20-15-10-16(21-17-8-12(2)24-25-17)23-18(22-15)26-11-13-5-4-6-14(19)9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyQINIQQBANYAZSJ-UHFFFAOYSA-N
XLogP5.02
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.93
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine with MolForge

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 30685662
2-[(3-chlorophenyl)methyl]-N,6-dipropylpyrimidin-4-amine
CID 63486808
3-[(3-chlorophenyl)methylsulfanyl]-5-(difluoromethyl)-1H-1,2,4-triazole
CID 91686977
N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3631316
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3668980
4-N-(3-chlorophenyl)-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80938555
6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
CID 143459404
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138665084
4-N-[1-(3-chlorophenyl)ethyl]-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80784552
N-propyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyridin-2-amine
CID 65041419
4-N-(2-chloro-5-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 107638862
4-N-(3-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80755461

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine (CID 20604039) is 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(Nc2cc(C)[nH]n2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is QINIQQBANYAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-3-7-20-15-10-16(21-17-8-12(2)24-25-17)23-18(22-15)26-11-13-5-4-6-14(19)9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine?
2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 388.93 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 20604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).