2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile

C15H16N6OS — CID 59387107

IUPAC2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cnn(CC#N)c3)cs2)N=C1N
InChIInChI=1S/C15H16N6OS/c1-15(6-13(22)20(2)14(17)19-15)12-5-10(9-23-12)11-7-18-21(8-11)4-3-16/h5,7-9H,4,6H2,1-2H3,(H2,17,19)/t15-/m0/s1
InChIKeyZDHUPOGHBMKOAS-HNNXBMFYSA-N
MW328.40 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile

2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile (PubChem CID 59387107) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile
PubChem CID59387107
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cnn(CC#N)c3)cs2)N=C1N
InChIInChI=1S/C15H16N6OS/c1-15(6-13(22)20(2)14(17)19-15)12-5-10(9-23-12)11-7-18-21(8-11)4-3-16/h5,7-9H,4,6H2,1-2H3,(H2,17,19)/t15-/m0/s1
InChIKeyZDHUPOGHBMKOAS-HNNXBMFYSA-N
XLogP1.53
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile (CID 59387107) is 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cnn(CC#N)c3)cs2)N=C1N.
What is the InChIKey of 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is ZDHUPOGHBMKOAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-15(6-13(22)20(2)14(17)19-15)12-5-10(9-23-12)11-7-18-21(8-11)4-3-16/h5,7-9H,4,6H2,1-2H3,(H2,17,19)/t15-/m0/s1.
What are the key properties of 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile?
2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 328.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 59387107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).