3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile

C20H23N5 — CID 70717542

IUPAC3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CCN(c3ncnc4c3CCNCC4)CC2)c1
InChIInChI=1S/C20H23N5/c21-13-15-2-1-3-17(12-15)16-6-10-25(11-7-16)20-18-4-8-22-9-5-19(18)23-14-24-20/h1-3,12,14,16,22H,4-11H2
InChIKeyGPUNOEXFPYRQGP-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.42
Rot. Bonds2

About 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile

3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile (PubChem CID 70717542) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile
PubChem CID70717542
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CCN(c3ncnc4c3CCNCC4)CC2)c1
InChIInChI=1S/C20H23N5/c21-13-15-2-1-3-17(12-15)16-6-10-25(11-7-16)20-18-4-8-22-9-5-19(18)23-14-24-20/h1-3,12,14,16,22H,4-11H2
InChIKeyGPUNOEXFPYRQGP-UHFFFAOYSA-N
XLogP2.42
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile?
The IUPAC name of 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile (CID 70717542) is 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile is N#Cc1cccc(C2CCN(c3ncnc4c3CCNCC4)CC2)c1.
What is the InChIKey of 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile?
The InChIKey is GPUNOEXFPYRQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c21-13-15-2-1-3-17(12-15)16-6-10-25(11-7-16)20-18-4-8-22-9-5-19(18)23-14-24-20/h1-3,12,14,16,22H,4-11H2.
What are the key properties of 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile?
3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 70717542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).