N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide

C20H17ClN4O3 — CID 109370568

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccccc2Cl)cc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-2-4-14(15)21)20(26)22-10-13-6-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYTDZQWPWRHUDCH-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.84
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109370568) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109370568
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccccc2Cl)cc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-2-4-14(15)21)20(26)22-10-13-6-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYTDZQWPWRHUDCH-UHFFFAOYSA-N
XLogP3.84
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
6-(2-chloroanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369705
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
6-(2-chloroanilino)-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365257
6-(3-chloro-2-methylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369908
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109157502
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide (CID 109370568) is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccccc2Cl)cc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is YTDZQWPWRHUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-2-4-14(15)21)20(26)22-10-13-6-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 3.84, 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-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109370568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).