1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol

C15H19F2N5O — CID 147217008

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1\C=C(O)CN1c1nc(C)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H19F2N5O/c1-9-6-13(20-10-2-4-15(16,17)5-3-10)21-14(19-9)22-8-11(23)7-12(22)18/h6-7,10,18,23H,2-5,8H2,1H3,(H,19,20,21)/b18-12+
InChIKeyIGBHHIXQOJRPGD-LDADJPATSA-N
MW323.35 g/mol
LogP3.01
Rot. Bonds3

About 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 147217008) has the molecular formula C15H19F2N5O and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID147217008
Molecular FormulaC15H19F2N5O
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1\C=C(O)CN1c1nc(C)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H19F2N5O/c1-9-6-13(20-10-2-4-15(16,17)5-3-10)21-14(19-9)22-8-11(23)7-12(22)18/h6-7,10,18,23H,2-5,8H2,1H3,(H,19,20,21)/b18-12+
InChIKeyIGBHHIXQOJRPGD-LDADJPATSA-N
XLogP3.01
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
CID 139300213
N-(4,4-difluorocyclohexyl)-2-(3-ethoxypyrazol-1-yl)-6-methylpyrimidin-4-amine
CID 139300508
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole
CID 157468443
N-(4,4-difluorocyclohexyl)-6-methoxy-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139319894
6-chloro-N-(4,4-difluorocyclohexyl)-2-pyrazol-1-ylpyrimidin-4-amine
CID 139300624
[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
CID 139300232
N-cycloheptyl-2-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-4-amine
CID 112924885
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
CID 158882051
6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methylcyclopenta-1,3-dien-1-yl)pyrimidin-4-amine
CID 158994617
6-chloro-N-(4,4-difluorocyclohexyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-amine
CID 139300814
6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carbonyl chloride
CID 139300434
[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methanol;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(fluoromethyl)pyridin-2-amine
CID 158205230

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol (CID 147217008) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1\C=C(O)CN1c1nc(C)cc(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is IGBHHIXQOJRPGD-LDADJPATSA-N. The full InChI is InChI=1S/C15H19F2N5O/c1-9-6-13(20-10-2-4-15(16,17)5-3-10)21-14(19-9)22-8-11(23)7-12(22)18/h6-7,10,18,23H,2-5,8H2,1H3,(H,19,20,21)/b18-12+.
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 323.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 147217008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).