6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile

C16H20N6O — CID 128977002

IUPAC6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2CCO[C@@H]2c2ccnn2C(C)C)n1
InChIInChI=1S/C16H20N6O/c1-10(2)22-14(4-6-18-22)15-13(5-7-23-15)21-16-19-11(3)8-12(9-17)20-16/h4,6,8,10,13,15H,5,7H2,1-3H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyJXGQLTRSUMAJFC-ZFWWWQNUSA-N
MW312.38 g/mol
LogP2.38
Rot. Bonds4

About 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile

6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile (PubChem CID 128977002) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile
PubChem CID128977002
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2CCO[C@@H]2c2ccnn2C(C)C)n1
InChIInChI=1S/C16H20N6O/c1-10(2)22-14(4-6-18-22)15-13(5-7-23-15)21-16-19-11(3)8-12(9-17)20-16/h4,6,8,10,13,15H,5,7H2,1-3H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyJXGQLTRSUMAJFC-ZFWWWQNUSA-N
XLogP2.38
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile (CID 128977002) is 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N[C@H]2CCO[C@@H]2c2ccnn2C(C)C)n1.
What is the InChIKey of 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile?
The InChIKey is JXGQLTRSUMAJFC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H20N6O/c1-10(2)22-14(4-6-18-22)15-13(5-7-23-15)21-16-19-11(3)8-12(9-17)20-16/h4,6,8,10,13,15H,5,7H2,1-3H3,(H,19,20,21)/t13-,15-/m0/s1.
What are the key properties of 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile?
6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 128977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).