1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one

C19H29N5O2 — CID 56884177

IUPAC1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCCc1nc2c(c(NC(C)C)n1)CCN(C(=O)CN1CCCC1=O)CC2
InChIInChI=1S/C19H29N5O2/c1-4-16-21-15-8-11-23(18(26)12-24-9-5-6-17(24)25)10-7-14(15)19(22-16)20-13(2)3/h13H,4-12H2,1-3H3,(H,20,21,22)
InChIKeyFZWVKHKPWWZYCR-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.41
Rot. Bonds5

About 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 56884177) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID56884177
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCCc1nc2c(c(NC(C)C)n1)CCN(C(=O)CN1CCCC1=O)CC2
InChIInChI=1S/C19H29N5O2/c1-4-16-21-15-8-11-23(18(26)12-24-9-5-6-17(24)25)10-7-14(15)19(22-16)20-13(2)3/h13H,4-12H2,1-3H3,(H,20,21,22)
InChIKeyFZWVKHKPWWZYCR-UHFFFAOYSA-N
XLogP1.41
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide
CID 24791200
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 24818958
1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56886469
5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
CID 56888253
N-cyclopropyl-2-ethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897811
[4-(Cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 56900447
4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56901104
1-[4-(Cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
CID 56909196
N-(2-{[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
CID 56909544
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-piperidinyl]methyl}-2-pyrrolidinone dihydrochloride
CID 56911504
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 56913427

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one (CID 56884177) is 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one is CCc1nc2c(c(NC(C)C)n1)CCN(C(=O)CN1CCCC1=O)CC2.
What is the InChIKey of 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is FZWVKHKPWWZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-4-16-21-15-8-11-23(18(26)12-24-9-5-6-17(24)25)10-7-14(15)19(22-16)20-13(2)3/h13H,4-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 56884177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).