7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile

C12H16ClFN4O — CID 91065503

IUPAC7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile
SMILESCC(O)(CC#N)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClFN4O/c1-12(19,5-6-15)4-2-3-7-16-10-9(14)8-17-11(13)18-10/h8,19H,2-5,7H2,1H3,(H,16,17,18)
InChIKeyPPEVWOKYWLMMJZ-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.52
Rot. Bonds7

About 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile

7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile (PubChem CID 91065503) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile.

Molecular Properties

Compound Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile
PubChem CID91065503
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile
SMILESCC(O)(CC#N)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClFN4O/c1-12(19,5-6-15)4-2-3-7-16-10-9(14)8-17-11(13)18-10/h8,19H,2-5,7H2,1H3,(H,16,17,18)
InChIKeyPPEVWOKYWLMMJZ-UHFFFAOYSA-N
XLogP2.52
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
(3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 86667419
(1S,3S)-1-(aminomethyl)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanol
CID 86667425
2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)-ethanenitrile
CID 86667451
cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 87340467
2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 88548781
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 88589837
2-[3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 88589856
2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 88589901
2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 121369299
4-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 130570523
(1S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 135244571

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile?
The IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile (CID 91065503) is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile.
What is the SMILES notation for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile?
The canonical SMILES for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile is CC(O)(CC#N)CCCCNc1nc(Cl)ncc1F.
What is the InChIKey of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile?
The InChIKey is PPEVWOKYWLMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O/c1-12(19,5-6-15)4-2-3-7-16-10-9(14)8-17-11(13)18-10/h8,19H,2-5,7H2,1H3,(H,16,17,18).
What are the key properties of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile?
7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile has a molecular weight of 286.74 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-hydroxy-3-methylheptanenitrile is sourced from PubChem (CID 91065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).