4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile

C16H18N6O — CID 135554970

IUPAC4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H18N6O/c1-11-14(15(23)20-16(18)19-11)22-8-6-21(7-9-22)13-4-2-12(10-17)3-5-13/h2-5H,6-9H2,1H3,(H3,18,19,20,23)
InChIKeyHIDYGXLSXJOVNS-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.86
Rot. Bonds2

About 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile

4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile (PubChem CID 135554970) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile
PubChem CID135554970
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H18N6O/c1-11-14(15(23)20-16(18)19-11)22-8-6-21(7-9-22)13-4-2-12(10-17)3-5-13/h2-5H,6-9H2,1H3,(H3,18,19,20,23)
InChIKeyHIDYGXLSXJOVNS-UHFFFAOYSA-N
XLogP0.86
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile (CID 135554970) is 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile is Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile?
The InChIKey is HIDYGXLSXJOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11-14(15(23)20-16(18)19-11)22-8-6-21(7-9-22)13-4-2-12(10-17)3-5-13/h2-5H,6-9H2,1H3,(H3,18,19,20,23).
What are the key properties of 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile?
4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 135554970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).