[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone

C19H21FN4O — CID 131684759

IUPAC[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C19H21FN4O/c1-12-3-2-4-15(20)17(12)19(25)24-9-7-14-16(8-10-24)21-11-22-18(14)23-13-5-6-13/h2-4,11,13H,5-10H2,1H3,(H,21,22,23)
InChIKeyXYVBNUAUGPHKRM-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.74
Rot. Bonds3

About [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone (PubChem CID 131684759) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
PubChem CID131684759
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C19H21FN4O/c1-12-3-2-4-15(20)17(12)19(25)24-9-7-14-16(8-10-24)21-11-22-18(14)23-13-5-6-13/h2-4,11,13H,5-10H2,1H3,(H,21,22,23)
InChIKeyXYVBNUAUGPHKRM-UHFFFAOYSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 56888652
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
CID 97404910
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
N-cyclopentylaniline;ethane;(2-fluoro-6-methylphenyl)-piperidin-1-ylmethanone;methanol
CID 169151615
5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
CID 131690825
(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56884367
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)piperidine-1-carboxylate
CID 71857671
4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 56896948
N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
[4-(cyclopropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635765
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111503

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone?
The IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone (CID 131684759) is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone.
What is the SMILES notation for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone?
The canonical SMILES for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone is Cc1cccc(F)c1C(=O)N1CCc2ncnc(NC3CC3)c2CC1.
What is the InChIKey of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone?
The InChIKey is XYVBNUAUGPHKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-12-3-2-4-15(20)17(12)19(25)24-9-7-14-16(8-10-24)21-11-22-18(14)23-13-5-6-13/h2-4,11,13H,5-10H2,1H3,(H,21,22,23).
What are the key properties of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone?
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone has a molecular weight of 340.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone is sourced from PubChem (CID 131684759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).