6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

C14H15N5O — CID 135849723

IUPAC6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-9(2)12-18-13(11(6-15)14(20)19-12)17-8-10-4-3-5-16-7-10/h3-5,7,9H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKFSZQYPBQODQAA-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.77
Rot. Bonds4

About 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135849723) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135849723
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-9(2)12-18-13(11(6-15)14(20)19-12)17-8-10-4-3-5-16-7-10/h3-5,7,9H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyKFSZQYPBQODQAA-UHFFFAOYSA-N
XLogP1.77
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (CID 135849723) is 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is CC(C)c1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is KFSZQYPBQODQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9(2)12-18-13(11(6-15)14(20)19-12)17-8-10-4-3-5-16-7-10/h3-5,7,9H,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 269.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).