4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine

C18H21F2N5S — CID 139423325

IUPAC4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(NC)nc(SCCC)nc1N[C@@H]1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5S/c1-3-6-26-18-24-16(22-2)12(9-21)17(25-18)23-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15,21H,3,6,8H2,1-2H3,(H2,22,23,24,25)/b21-9+/t11?,15-/m1/s1
InChIKeyJRTDWEGYJLSUFX-XLMLJXHDSA-N
MW377.46 g/mol
LogP4.26
Rot. Bonds8

About 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine

4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine (PubChem CID 139423325) has the molecular formula C18H21F2N5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
PubChem CID139423325
Molecular FormulaC18H21F2N5S
Molecular Weight377.46 g/mol
Exact Mass377.15
IUPAC Name4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(NC)nc(SCCC)nc1N[C@@H]1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5S/c1-3-6-26-18-24-16(22-2)12(9-21)17(25-18)23-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15,21H,3,6,8H2,1-2H3,(H2,22,23,24,25)/b21-9+/t11?,15-/m1/s1
InChIKeyJRTDWEGYJLSUFX-XLMLJXHDSA-N
XLogP4.26
TPSA73.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
CID 155712381
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
9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
CID 174232883
3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol
CID 123245173
cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol
CID 144529015
cis-(1S,2S)-3-(2,2-difluoroethoxy)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 144529088
6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
CID 123171800
(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 68715498
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139423318
(1R,2R,3S,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-diol
CID 151310992

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine (CID 139423325) is 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine is [H]/N=C/c1c(NC)nc(SCCC)nc1N[C@@H]1CC1c1ccc(F)c(F)c1.
What is the InChIKey of 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine?
The InChIKey is JRTDWEGYJLSUFX-XLMLJXHDSA-N. The full InChI is InChI=1S/C18H21F2N5S/c1-3-6-26-18-24-16(22-2)12(9-21)17(25-18)23-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15,21H,3,6,8H2,1-2H3,(H2,22,23,24,25)/b21-9+/t11?,15-/m1/s1.
What are the key properties of 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine?
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine has a molecular weight of 377.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 139423325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).