(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol

C24H23N3O3 — CID 90683011

IUPAC(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCOc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23N3O3/c1-29-18-11-7-16(8-12-18)22-23(28)24-25-20-5-3-4-6-21(20)27(24)15-26(22)17-9-13-19(30-2)14-10-17/h3-14,22,25,28H,15H2,1-2H3/t22-/m1/s1
InChIKeyBJOJRMOVMBQJIE-JOCHJYFZSA-N
MW401.47 g/mol
LogP4.88
Rot. Bonds4

About (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol

(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (PubChem CID 90683011) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.

Molecular Properties

Compound Name(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
PubChem CID90683011
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
SMILESCOc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23N3O3/c1-29-18-11-7-16(8-12-18)22-23(28)24-25-20-5-3-4-6-21(20)27(24)15-26(22)17-9-13-19(30-2)14-10-17/h3-14,22,25,28H,15H2,1-2H3/t22-/m1/s1
InChIKeyBJOJRMOVMBQJIE-JOCHJYFZSA-N
XLogP4.88
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The IUPAC name of (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol (CID 90683011) is (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol.
What is the SMILES notation for (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The canonical SMILES for (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is COc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
The InChIKey is BJOJRMOVMBQJIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-29-18-11-7-16(8-12-18)22-23(28)24-25-20-5-3-4-6-21(20)27(24)15-26(22)17-9-13-19(30-2)14-10-17/h3-14,22,25,28H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol?
(3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol has a molecular weight of 401.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-bis(4-methoxyphenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol is sourced from PubChem (CID 90683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).