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Dihydropyrimidine, 2

C25H20FN5O — CID 11697546

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIInChI=1S/C25H20FN5O/c1-15-22(25(32)29-20-11-12-21-18(13-20)14-27-31-21)23(16-7-9-19(26)10-8-16)30-24(28-15)17-5-3-2-4-6-17/h2-14,23H,1H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyPXFUWAWMHRRZOE-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.71
Rot. Bonds4

About Dihydropyrimidine, 2

Dihydropyrimidine, 2 (PubChem CID 11697546) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameDihydropyrimidine, 2
PubChem CID11697546
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIInChI=1S/C25H20FN5O/c1-15-22(25(32)29-20-11-12-21-18(13-20)14-27-31-21)23(16-7-9-19(26)10-8-16)30-24(28-15)17-5-3-2-4-6-17/h2-14,23H,1H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyPXFUWAWMHRRZOE-UHFFFAOYSA-N
XLogP4.71
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Dihydropyrimidine, 2?
The IUPAC name of Dihydropyrimidine, 2 (CID 11697546) is 4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for Dihydropyrimidine, 2?
The canonical SMILES for Dihydropyrimidine, 2 is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1.
What is the InChIKey of Dihydropyrimidine, 2?
The InChIKey is PXFUWAWMHRRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-15-22(25(32)29-20-11-12-21-18(13-20)14-27-31-21)23(16-7-9-19(26)10-8-16)30-24(28-15)17-5-3-2-4-6-17/h2-14,23H,1H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of Dihydropyrimidine, 2?
Dihydropyrimidine, 2 has a molecular weight of 425.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dihydropyrimidine, 2 is sourced from PubChem (CID 11697546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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