(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C23H25N5O2 — CID 18447863

IUPAC(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCCN=C3c3ccccc3)cc1)C2
InChIInChI=1S/C23H25N5O2/c24-21(29)23-12-4-15-28(23)22(30)27(16-23)19-10-8-18(9-11-19)26-14-5-13-25-20(26)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2,(H2,24,29)/t23-/m1/s1
InChIKeyYEXSCZPKEYKIQT-HSZRJFAPSA-N
MW403.49 g/mol
LogP2.60
Rot. Bonds4

About (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447863) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447863
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCCN=C3c3ccccc3)cc1)C2
InChIInChI=1S/C23H25N5O2/c24-21(29)23-12-4-15-28(23)22(30)27(16-23)19-10-8-18(9-11-19)26-14-5-13-25-20(26)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2,(H2,24,29)/t23-/m1/s1
InChIKeyYEXSCZPKEYKIQT-HSZRJFAPSA-N
XLogP2.60
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,10-Diphenyl-3,6,8,10,12-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2,7-triene-5,11-dione
CID 44513334
(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 134690305
(3aS,4S,6aR)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 125226489
(3aS,4R,6aS)-5'-oxo-N,2'-diphenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 134690014
(3aS,4R,6aS)-N-(2-methylphenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 134690371
(7aR)-2-[4-(5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447847
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851
(7aR)-3-oxo-2-[4-(2-oxopyrazin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447860
(7aR)-3-oxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447862
(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447904
(8aR)-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 18447915
(8aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 18447919

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447863) is (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCCN=C3c3ccccc3)cc1)C2.
What is the InChIKey of (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is YEXSCZPKEYKIQT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-21(29)23-12-4-15-28(23)22(30)27(16-23)19-10-8-18(9-11-19)26-14-5-13-25-20(26)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2,(H2,24,29)/t23-/m1/s1.
What are the key properties of (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).