3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione

C15H19N5O4 — CID 118780336

IUPAC3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)CNC1=O)CC2
InChIInChI=1S/C15H19N5O4/c1-9-17-11-4-6-19(5-3-10(11)14(23)18(9)2)13(22)8-20-12(21)7-16-15(20)24/h3-8H2,1-2H3,(H,16,24)
InChIKeyQWUXZQXIIHNPPZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP-1.43
Rot. Bonds2

About 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione

3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 118780336) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID118780336
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)CNC1=O)CC2
InChIInChI=1S/C15H19N5O4/c1-9-17-11-4-6-19(5-3-10(11)14(23)18(9)2)13(22)8-20-12(21)7-16-15(20)24/h3-8H2,1-2H3,(H,16,24)
InChIKeyQWUXZQXIIHNPPZ-UHFFFAOYSA-N
XLogP-1.43
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
CID 136880733
2-[2-(dimethylamino)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide
CID 136014715
5-ethyl-4-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136761455
6,7-Di(propan-2-yl)-1,2-dihydroimidazo[1,2-a]pyrimidine-3,5-dione
CID 153434357
6,7-Di(propan-2-yl)-1,2-dihydroimidazo[1,2-a]pyrimidine-3,5-dione;ethane
CID 160794602
5-[2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 77080398
(5S)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 99928194
(5R)-5-[2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 99928195
2,4-dimethyl-5-[1-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]ethyl]-1H-pyrimidin-6-one
CID 135968751
2-[[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136030062
1-{2-[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
CID 136052474
N-ethyl-N-[1-(4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-yl)pyrrolidin-3-yl]acetamide
CID 136092992

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 118780336) is 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione is Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)CNC1=O)CC2.
What is the InChIKey of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is QWUXZQXIIHNPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-9-17-11-4-6-19(5-3-10(11)14(23)18(9)2)13(22)8-20-12(21)7-16-15(20)24/h3-8H2,1-2H3,(H,16,24).
What are the key properties of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 333.35 g/mol, XLogP of -1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 118780336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).