(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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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).