6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide

C22H22N4O3 — CID 112854344

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)26-21(27)16-12-19(25-20(24-16)14-7-5-4-6-8-14)23-15-9-10-17-18(11-15)29-13-28-17/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyUZTWMVWXSCCSAN-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.14
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide (PubChem CID 112854344) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
PubChem CID112854344
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)26-21(27)16-12-19(25-20(24-16)14-7-5-4-6-8-14)23-15-9-10-17-18(11-15)29-13-28-17/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyUZTWMVWXSCCSAN-UHFFFAOYSA-N
XLogP4.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852782
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851443
N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851331
N-(1,3-benzodioxol-5-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815
6-N-(1,3-benzodioxol-5-yl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879405
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-3-methoxypyridine-2-carboxamide
CID 155350485
N-tert-butyl-2-phenyl-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 112854158
N-tert-butyl-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853130
N-tert-butyl-6-[3-(dimethylamino)propylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853731
N-tert-butyl-6-[(2-fluorophenyl)methylamino]-2-phenylpyrimidine-4-carboxamide
CID 112854017
N-tert-butyl-6-(N-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112854326
N-tert-butyl-6-[(4-methylphenyl)methylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853999

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide (CID 112854344) is 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide is CC(C)(C)NC(=O)c1cc(Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide?
The InChIKey is UZTWMVWXSCCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,3)26-21(27)16-12-19(25-20(24-16)14-7-5-4-6-8-14)23-15-9-10-17-18(11-15)29-13-28-17/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112854344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).