2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile

C17H16N6O — CID 171997415

IUPAC2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3noc4ccccc34)CC2)n1
InChIInChI=1S/C17H16N6O/c18-11-13-5-6-19-17(20-13)23-9-7-22(8-10-23)12-15-14-3-1-2-4-16(14)24-21-15/h1-6H,7-10,12H2
InChIKeyDRTFYBXSGRADRY-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile

2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 171997415) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID171997415
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3noc4ccccc34)CC2)n1
InChIInChI=1S/C17H16N6O/c18-11-13-5-6-19-17(20-13)23-9-7-22(8-10-23)12-15-14-3-1-2-4-16(14)24-21-15/h1-6H,7-10,12H2
InChIKeyDRTFYBXSGRADRY-UHFFFAOYSA-N
XLogP1.81
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile (CID 171997415) is 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cc3noc4ccccc34)CC2)n1.
What is the InChIKey of 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is DRTFYBXSGRADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c18-11-13-5-6-19-17(20-13)23-9-7-22(8-10-23)12-15-14-3-1-2-4-16(14)24-21-15/h1-6H,7-10,12H2.
What are the key properties of 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile?
2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 320.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 171997415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).