3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile

C18H19N5O2 — CID 122332318

IUPAC3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc(C)n1
InChIInChI=1S/C18H19N5O2/c1-13-20-16(11-17(21-13)25-2)22-6-8-23(9-7-22)18(24)15-5-3-4-14(10-15)12-19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyVRNWBDKWLRFXFU-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.63
Rot. Bonds3

About 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile

3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 122332318) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID122332318
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc(C)n1
InChIInChI=1S/C18H19N5O2/c1-13-20-16(11-17(21-13)25-2)22-6-8-23(9-7-22)18(24)15-5-3-4-14(10-15)12-19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyVRNWBDKWLRFXFU-UHFFFAOYSA-N
XLogP1.63
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473262
[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332411
(3-methoxyphenyl)-[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42065406
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122332371
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122332363
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 42473268
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
(3-chlorophenyl)-[4-(2-methyl-6-propoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473337
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile (CID 122332318) is 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile is COc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc(C)n1.
What is the InChIKey of 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is VRNWBDKWLRFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13-20-16(11-17(21-13)25-2)22-6-8-23(9-7-22)18(24)15-5-3-4-14(10-15)12-19/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122332318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).