[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone

C18H24N6O2 — CID 56882379

IUPAC[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3nc(C4CC4)nc(NCCO)c3CC2)[nH]1
InChIInChI=1S/C18H24N6O2/c1-11-10-20-17(21-11)18(26)24-7-4-13-14(5-8-24)22-15(12-2-3-12)23-16(13)19-6-9-25/h10,12,25H,2-9H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyJNHZKHNXPWOXON-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.03
Rot. Bonds5

About [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone

[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone (PubChem CID 56882379) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID56882379
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3nc(C4CC4)nc(NCCO)c3CC2)[nH]1
InChIInChI=1S/C18H24N6O2/c1-11-10-20-17(21-11)18(26)24-7-4-13-14(5-8-24)22-15(12-2-3-12)23-16(13)19-6-9-25/h10,12,25H,2-9H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyJNHZKHNXPWOXON-UHFFFAOYSA-N
XLogP1.03
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 56914385
1-[4-(2-hydroxyethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70724655
(5-methyl-1H-imidazol-2-yl)-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 77087187
[4-(dimethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 56864475
1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone
CID 92624909
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 72845401
(5-methyl-1H-imidazol-2-yl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125172460
1-[3-[4-(methylamino)-7-(pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110265726
[2-cyclopropyl-4-(4-hydroxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
CID 137299036
2-cycloheptyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 65399990
2-cyclopentyl-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63486512
1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92623662

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The IUPAC name of [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone (CID 56882379) is [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone.
What is the SMILES notation for [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The canonical SMILES for [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone is Cc1cnc(C(=O)N2CCc3nc(C4CC4)nc(NCCO)c3CC2)[nH]1.
What is the InChIKey of [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The InChIKey is JNHZKHNXPWOXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-11-10-20-17(21-11)18(26)24-7-4-13-14(5-8-24)22-15(12-2-3-12)23-16(13)19-6-9-25/h10,12,25H,2-9H2,1H3,(H,20,21)(H,19,22,23).
What are the key properties of [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 56882379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).