N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine

C18H14ClF2N3S — CID 95921288

IUPACN-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESFc1ccc(F)c(CSc2cc(NCc3ccccc3Cl)ncn2)c1
InChIInChI=1S/C18H14ClF2N3S/c19-15-4-2-1-3-12(15)9-22-17-8-18(24-11-23-17)25-10-13-7-14(20)5-6-16(13)21/h1-8,11H,9-10H2,(H,22,23,24)
InChIKeyFRQXEIKHECKDGW-UHFFFAOYSA-N
MW377.85 g/mol
LogP5.31
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 95921288) has the molecular formula C18H14ClF2N3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID95921288
Molecular FormulaC18H14ClF2N3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESFc1ccc(F)c(CSc2cc(NCc3ccccc3Cl)ncn2)c1
InChIInChI=1S/C18H14ClF2N3S/c19-15-4-2-1-3-12(15)9-22-17-8-18(24-11-23-17)25-10-13-7-14(20)5-6-16(13)21/h1-8,11H,9-10H2,(H,22,23,24)
InChIKeyFRQXEIKHECKDGW-UHFFFAOYSA-N
XLogP5.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
CID 95921290
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
4-N-[(2-chlorophenyl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 80784844
N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide
CID 46396817
6-[(2-chlorophenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109348543
4-N-(2,5-dichlorophenyl)-6-N-[(2-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859683
2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 95918220
6-[(2-chlorophenyl)methylamino]-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109348579
4-N-(3-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859904
6-[(2-chlorophenyl)methylamino]-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109348577
4-N-[(2-chlorophenyl)methyl]-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112891749
5-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-2-amine
CID 55235504

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine (CID 95921288) is N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine is Fc1ccc(F)c(CSc2cc(NCc3ccccc3Cl)ncn2)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is FRQXEIKHECKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3S/c19-15-4-2-1-3-12(15)9-22-17-8-18(24-11-23-17)25-10-13-7-14(20)5-6-16(13)21/h1-8,11H,9-10H2,(H,22,23,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 377.85 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 95921288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).