N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide

C14H12N4O — CID 156686067

IUPACN-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C=NCc1cncnc1-2
InChIInChI=1S/C14H12N4O/c1-15-14(19)9-2-3-12-10(4-9)5-16-6-11-7-17-8-18-13(11)12/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyDUEXEKIFSNCTTM-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.44
Rot. Bonds1

About N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide

N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide (PubChem CID 156686067) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide.

Molecular Properties

Compound NameN-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide
PubChem CID156686067
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC NameN-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C=NCc1cncnc1-2
InChIInChI=1S/C14H12N4O/c1-15-14(19)9-2-3-12-10(4-9)5-16-6-11-7-17-8-18-13(11)12/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyDUEXEKIFSNCTTM-UHFFFAOYSA-N
XLogP1.44
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide?
The IUPAC name of N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide (CID 156686067) is N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide.
What is the SMILES notation for N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide?
The canonical SMILES for N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide is CNC(=O)c1ccc2c(c1)C=NCc1cncnc1-2.
What is the InChIKey of N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide?
The InChIKey is DUEXEKIFSNCTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-15-14(19)9-2-3-12-10(4-9)5-16-6-11-7-17-8-18-13(11)12/h2-5,7-8H,6H2,1H3,(H,15,19).
What are the key properties of N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide?
N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide is sourced from PubChem (CID 156686067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).