N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C18H23N5O3 — CID 127809455

IUPACN-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ncnc(N(C)C)c1NC(=O)N1Cc2ccccc2OCC1C
InChIInChI=1S/C18H23N5O3/c1-12-10-26-14-8-6-5-7-13(14)9-23(12)18(24)21-15-16(22(2)3)19-11-20-17(15)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,24)
InChIKeyZYBCCUKPKDOCEP-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.37
Rot. Bonds3

About N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 127809455) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID127809455
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ncnc(N(C)C)c1NC(=O)N1Cc2ccccc2OCC1C
InChIInChI=1S/C18H23N5O3/c1-12-10-26-14-8-6-5-7-13(14)9-23(12)18(24)21-15-16(22(2)3)19-11-20-17(15)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,24)
InChIKeyZYBCCUKPKDOCEP-UHFFFAOYSA-N
XLogP2.37
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-2-(furan-2-yl)azepane-1-carboxamide
CID 167944450
N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 136564580
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 136541072
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 127809455) is N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1ncnc(N(C)C)c1NC(=O)N1Cc2ccccc2OCC1C.
What is the InChIKey of N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ZYBCCUKPKDOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-10-26-14-8-6-5-7-13(14)9-23(12)18(24)21-15-16(22(2)3)19-11-20-17(15)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,24).
What are the key properties of N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 127809455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).