(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile

C11H13ClN4O — CID 171441448

IUPAC(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile
SMILESCc1cnc(Cl)nc1NC1COCC[C@@H]1C#N
InChIInChI=1S/C11H13ClN4O/c1-7-5-14-11(12)16-10(7)15-9-6-17-3-2-8(9)4-13/h5,8-9H,2-3,6H2,1H3,(H,14,15,16)/t8-,9?/m1/s1
InChIKeyQATWKFXYAPMGMO-VEDVMXKPSA-N
MW252.70 g/mol
LogP1.78
Rot. Bonds2

About (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile

(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile (PubChem CID 171441448) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile
PubChem CID171441448
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile
SMILESCc1cnc(Cl)nc1NC1COCC[C@@H]1C#N
InChIInChI=1S/C11H13ClN4O/c1-7-5-14-11(12)16-10(7)15-9-6-17-3-2-8(9)4-13/h5,8-9H,2-3,6H2,1H3,(H,14,15,16)/t8-,9?/m1/s1
InChIKeyQATWKFXYAPMGMO-VEDVMXKPSA-N
XLogP1.78
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626232
2-[(2,5-dichloropyrimidin-4-yl)amino]cyclopentane-1-carbonitrile
CID 174229586
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625962
(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626179
(3S,4R)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626175
(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902410
(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626205
(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen
CID 170626065
2-chloro-N-(2,3-dimethylcyclohexyl)-5-methylpyrimidin-4-amine
CID 79075440
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485
2-chloro-5-methyl-N-(3-methylcyclobutyl)pyrimidin-4-amine
CID 90877547

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile?
The IUPAC name of (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile (CID 171441448) is (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile.
What is the SMILES notation for (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile?
The canonical SMILES for (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile is Cc1cnc(Cl)nc1NC1COCC[C@@H]1C#N.
What is the InChIKey of (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile?
The InChIKey is QATWKFXYAPMGMO-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-7-5-14-11(12)16-10(7)15-9-6-17-3-2-8(9)4-13/h5,8-9H,2-3,6H2,1H3,(H,14,15,16)/t8-,9?/m1/s1.
What are the key properties of (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile?
(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile has a molecular weight of 252.70 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile is sourced from PubChem (CID 171441448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).