[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone

C21H21ClN4O — CID 126467302

IUPAC[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone
SMILESNc1nc(CN2CCCC(C(=O)c3ccccc3)C2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H21ClN4O/c22-16-8-9-17-18(11-16)24-19(25-21(17)23)13-26-10-4-7-15(12-26)20(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,24,25)
InChIKeyOTFXIAAMIQVGKF-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.96
Rot. Bonds4

About [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone

[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone (PubChem CID 126467302) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone
PubChem CID126467302
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone
SMILESNc1nc(CN2CCCC(C(=O)c3ccccc3)C2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H21ClN4O/c22-16-8-9-17-18(11-16)24-19(25-21(17)23)13-26-10-4-7-15(12-26)20(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,24,25)
InChIKeyOTFXIAAMIQVGKF-UHFFFAOYSA-N
XLogP3.96
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone?
The IUPAC name of [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone (CID 126467302) is [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone is Nc1nc(CN2CCCC(C(=O)c3ccccc3)C2)nc2cc(Cl)ccc12.
What is the InChIKey of [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone?
The InChIKey is OTFXIAAMIQVGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-16-8-9-17-18(11-16)24-19(25-21(17)23)13-26-10-4-7-15(12-26)20(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,24,25).
What are the key properties of [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone?
[1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone has a molecular weight of 380.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 126467302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).