[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C16H19N5OS — CID 131684742

IUPAC[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ncnc(NC4CC4)c3CC2)cs1
InChIInChI=1S/C16H19N5OS/c1-10-19-14(8-23-10)16(22)21-6-4-12-13(5-7-21)17-9-18-15(12)20-11-2-3-11/h8-9,11H,2-7H2,1H3,(H,17,18,20)
InChIKeyODWHSBGPGDDHJB-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.06
Rot. Bonds3

About [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 131684742) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID131684742
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ncnc(NC4CC4)c3CC2)cs1
InChIInChI=1S/C16H19N5OS/c1-10-19-14(8-23-10)16(22)21-6-4-12-13(5-7-21)17-9-18-15(12)20-11-2-3-11/h8-9,11H,2-7H2,1H3,(H,17,18,20)
InChIKeyODWHSBGPGDDHJB-UHFFFAOYSA-N
XLogP2.06
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137212879
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
CID 97404910
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 56888652
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
5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
CID 131690825
(4-aminopiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199009
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
(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
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110645973

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 131684742) is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCc3ncnc(NC4CC4)c3CC2)cs1.
What is the InChIKey of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is ODWHSBGPGDDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-10-19-14(8-23-10)16(22)21-6-4-12-13(5-7-21)17-9-18-15(12)20-11-2-3-11/h8-9,11H,2-7H2,1H3,(H,17,18,20).
What are the key properties of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 329.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 131684742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).