N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

C22H22N4O3 — CID 109268185

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C22H22N4O3/c1-13(2)17-6-4-5-14(3)20(17)26-22-23-10-15(11-24-22)21(27)25-16-7-8-18-19(9-16)29-12-28-18/h4-11,13H,12H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyFQKNNEVLVLQGPM-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109268185) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID109268185
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C22H22N4O3/c1-13(2)17-6-4-5-14(3)20(17)26-22-23-10-15(11-24-22)21(27)25-16-7-8-18-19(9-16)29-12-28-18/h4-11,13H,12H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyFQKNNEVLVLQGPM-UHFFFAOYSA-N
XLogP4.63
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268173
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268174
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
4-(1,3-benzodioxol-5-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109220544
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268195
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982189
2-(2,6-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268166
N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268171
N-(2-methyl-6-propan-2-ylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247171
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 109268185) is N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is Cc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is FQKNNEVLVLQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)17-6-4-5-14(3)20(17)26-22-23-10-15(11-24-22)21(27)25-16-7-8-18-19(9-16)29-12-28-18/h4-11,13H,12H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).