(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

C20H25N3O3 — CID 39847813

IUPAC(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESCOc1ccc(N[C@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)cc1
InChIInChI=1S/C20H25N3O3/c1-26-15-9-7-13(8-10-15)21-17-12-11-16-18(17)22-20(25)23(19(16)24)14-5-3-2-4-6-14/h7-10,14,17,21H,2-6,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySJQXGZIONMVSQT-KRWDZBQOSA-N
MW355.44 g/mol
LogP3.15
Rot. Bonds4

About (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (PubChem CID 39847813) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
PubChem CID39847813
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESCOc1ccc(N[C@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)cc1
InChIInChI=1S/C20H25N3O3/c1-26-15-9-7-13(8-10-15)21-17-12-11-16-18(17)22-20(25)23(19(16)24)14-5-3-2-4-6-14/h7-10,14,17,21H,2-6,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySJQXGZIONMVSQT-KRWDZBQOSA-N
XLogP3.15
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(7S)-3-cyclohexyl-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700698
(7R)-3-cyclohexyl-7-phenoxy-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700893
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
1-cyclohexyl-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578039
trans-(1R,2R)-2-(4-methoxyanilino)cyclooctan-1-ol
CID 15891180
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione;pyrimidine
CID 70499128
3-(1-cyclohexylpiperidin-4-yl)-5-methoxy-1H-imidazo[4,5-b]pyridin-2-one
CID 145484781
3-cyclohexyl-7-methoxy-1H-benzimidazol-2-one
CID 117206936
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
6-methoxy-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261267
8-cyclopentyl-2-(4-methoxyanilino)-5,7-dihydropteridin-6-one
CID 162660458
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150

Frequently Asked Questions

What is the IUPAC name of (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The IUPAC name of (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (CID 39847813) is (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is COc1ccc(N[C@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)cc1.
What is the InChIKey of (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The InChIKey is SJQXGZIONMVSQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-26-15-9-7-13(8-10-15)21-17-12-11-16-18(17)22-20(25)23(19(16)24)14-5-3-2-4-6-14/h7-10,14,17,21H,2-6,11-12H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 355.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 39847813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).