N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide

C20H17ClN4O3 — CID 109258224

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-23-9-14(10-24-20)19(26)22-8-13-5-6-17-18(7-13)28-11-27-17/h2-7,9-10H,8,11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYUXONOBGLKTINN-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.84
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide (PubChem CID 109258224) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
PubChem CID109258224
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-23-9-14(10-24-20)19(26)22-8-13-5-6-17-18(7-13)28-11-27-17/h2-7,9-10H,8,11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYUXONOBGLKTINN-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-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109157502
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258283
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide
CID 108963181
2-(2-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256148
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide (CID 109258224) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide is Cc1c(Cl)cccc1Nc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is YUXONOBGLKTINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-15(21)3-2-4-16(12)25-20-23-9-14(10-24-20)19(26)22-8-13-5-6-17-18(7-13)28-11-27-17/h2-7,9-10H,8,11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-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)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).