2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide

C18H22N4O3 — CID 109333500

IUPAC2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-8-19-17(23)14-9-12(2)20-18(22-14)21-13-6-7-15-16(10-13)25-11-24-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyPVUVRTLWTSYTPH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.18
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide (PubChem CID 109333500) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
PubChem CID109333500
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-8-19-17(23)14-9-12(2)20-18(22-14)21-13-6-7-15-16(10-13)25-11-24-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyPVUVRTLWTSYTPH-UHFFFAOYSA-N
XLogP3.18
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320388
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337292
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
6-methyl-2-(2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109333426
2-(4-ethylanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319158

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide (CID 109333500) is 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide?
The InChIKey is PVUVRTLWTSYTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-5-8-19-17(23)14-9-12(2)20-18(22-14)21-13-6-7-15-16(10-13)25-11-24-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).