6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine

C17H18ClF2N3S — CID 158414670

IUPAC6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)cc(N(C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H18ClF2N3S/c1-3-6-24-17-21-15(18)9-16(22-17)23(2)14-8-11(14)10-4-5-12(19)13(20)7-10/h4-5,7,9,11,14H,3,6,8H2,1-2H3/t11-,14+/m0/s1
InChIKeyWJWNHJDGJYIBJU-SMDDNHRTSA-N
MW369.87 g/mol
LogP4.90
Rot. Bonds6

About 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine

6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine (PubChem CID 158414670) has the molecular formula C17H18ClF2N3S and a molecular weight of 369.87 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine
PubChem CID158414670
Molecular FormulaC17H18ClF2N3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Name6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)cc(N(C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H18ClF2N3S/c1-3-6-24-17-21-15(18)9-16(22-17)23(2)14-8-11(14)10-4-5-12(19)13(20)7-10/h4-5,7,9,11,14H,3,6,8H2,1-2H3/t11-,14+/m0/s1
InChIKeyWJWNHJDGJYIBJU-SMDDNHRTSA-N
XLogP4.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine with MolForge

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Related Compounds

4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanesulfonamide
CID 89441866
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
CID 155712381
9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
CID 174232883
1-[(1R)-4-[7-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]-phosphanylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-ethoxycyclopentyl]-2-methylpropan-2-ol
CID 138630891
2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
CID 158432429
tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 71515999
4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 175726707
N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 139891691
(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol
CID 71607634

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine (CID 158414670) is 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine is CCCSc1nc(Cl)cc(N(C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is WJWNHJDGJYIBJU-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H18ClF2N3S/c1-3-6-24-17-21-15(18)9-16(22-17)23(2)14-8-11(14)10-4-5-12(19)13(20)7-10/h4-5,7,9,11,14H,3,6,8H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine?
6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 369.87 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-N-methyl-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 158414670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).