N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide

C27H23N3O4 — CID 42670188

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
SMILESCCc1cccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H23N3O4/c1-2-18-7-6-10-21(13-18)34-27-22(16-28-25(30-27)20-8-4-3-5-9-20)26(31)29-15-19-11-12-23-24(14-19)33-17-32-23/h3-14,16H,2,15,17H2,1H3,(H,29,31)
InChIKeyOZZATNRDFXYWPY-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.16
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide (PubChem CID 42670188) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
PubChem CID42670188
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
SMILESCCc1cccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H23N3O4/c1-2-18-7-6-10-21(13-18)34-27-22(16-28-25(30-27)20-8-4-3-5-9-20)26(31)29-15-19-11-12-23-24(14-19)33-17-32-23/h3-14,16H,2,15,17H2,1H3,(H,29,31)
InChIKeyOZZATNRDFXYWPY-UHFFFAOYSA-N
XLogP5.16
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 42673393
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 51069963
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
CID 20601404
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100501362
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 42674257
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide (CID 42670188) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide is CCc1cccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is OZZATNRDFXYWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-2-18-7-6-10-21(13-18)34-27-22(16-28-25(30-27)20-8-4-3-5-9-20)26(31)29-15-19-11-12-23-24(14-19)33-17-32-23/h3-14,16H,2,15,17H2,1H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 42670188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).