(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

C17H23N5O4 — CID 136848748

IUPAC(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N[C@H](CC(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)C1=O
InChIInChI=1S/C17H23N5O4/c1-3-6-22-16(25)13(20-17(22)26)9-14(23)21-7-4-11-12(5-8-21)18-10(2)19-15(11)24/h13H,3-9H2,1-2H3,(H,20,26)(H,18,19,24)/t13-/m1/s1
InChIKeyFLHDXGVOBRNAFQ-CYBMUJFWSA-N
MW361.40 g/mol
LogP-0.27
Rot. Bonds4

About (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione (PubChem CID 136848748) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
PubChem CID136848748
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
SMILESCCCN1C(=O)N[C@H](CC(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)C1=O
InChIInChI=1S/C17H23N5O4/c1-3-6-22-16(25)13(20-17(22)26)9-14(23)21-7-4-11-12(5-8-21)18-10(2)19-15(11)24/h13H,3-9H2,1-2H3,(H,20,26)(H,18,19,24)/t13-/m1/s1
InChIKeyFLHDXGVOBRNAFQ-CYBMUJFWSA-N
XLogP-0.27
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione with MolForge

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Related Compounds

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
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
CID 136100652
5-[3-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-2,4-imidazolidinedione
CID 70748973
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-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 92586922
(5R)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 92586923
(5S)-5-[2-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 92586924
(5R)-5-[2-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 92586925
(5R)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97133551
(5S)-5-[3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97133552
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione (CID 136848748) is (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione is CCCN1C(=O)N[C@H](CC(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)C1=O.
What is the InChIKey of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
The InChIKey is FLHDXGVOBRNAFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-3-6-22-16(25)13(20-17(22)26)9-14(23)21-7-4-11-12(5-8-21)18-10(2)19-15(11)24/h13H,3-9H2,1-2H3,(H,20,26)(H,18,19,24)/t13-/m1/s1.
What are the key properties of (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione?
(5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione has a molecular weight of 361.40 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 136848748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).