2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile

C26H20N8O2 — CID 118493729

IUPAC2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2cccc3nc(CNc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C26H20N8O2/c1-36-22-12-16(10-11-29-22)19-8-5-9-20-23(19)25(35)34(18-6-3-2-4-7-18)21(32-20)15-30-24-17(13-27)14-31-26(28)33-24/h2-12,14H,15H2,1H3,(H3,28,30,31,33)
InChIKeyLNOMKSRHDDWYNT-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.31
Rot. Bonds6

About 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile

2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 118493729) has the molecular formula C26H20N8O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID118493729
Molecular FormulaC26H20N8O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2cccc3nc(CNc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C26H20N8O2/c1-36-22-12-16(10-11-29-22)19-8-5-9-20-23(19)25(35)34(18-6-3-2-4-7-18)21(32-20)15-30-24-17(13-27)14-31-26(28)33-24/h2-12,14H,15H2,1H3,(H3,28,30,31,33)
InChIKeyLNOMKSRHDDWYNT-UHFFFAOYSA-N
XLogP3.31
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile (CID 118493729) is 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile is COc1cc(-c2cccc3nc(CNc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LNOMKSRHDDWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O2/c1-36-22-12-16(10-11-29-22)19-8-5-9-20-23(19)25(35)34(18-6-3-2-4-7-18)21(32-20)15-30-24-17(13-27)14-31-26(28)33-24/h2-12,14H,15H2,1H3,(H3,28,30,31,33).
What are the key properties of 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile?
2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 476.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118493729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).