6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide

C20H17ClN4O3 — CID 112850220

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C20H17ClN4O3/c1-11-14(21)4-3-5-15(11)25-20(26)16-9-19(23-12(2)22-16)24-13-6-7-17-18(8-13)28-10-27-17/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDDUKUBLIMZYEOS-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.47
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112850220) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112850220
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C20H17ClN4O3/c1-11-14(21)4-3-5-15(11)25-20(26)16-9-19(23-12(2)22-16)24-13-6-7-17-18(8-13)28-10-27-17/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDDUKUBLIMZYEOS-UHFFFAOYSA-N
XLogP4.47
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
N-(3-chloro-2-methylphenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850219
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878074
N-(3-chloro-2-methylphenyl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850211
6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361128
N-(1,3-benzodioxol-5-yl)-6-(3-chloro-2-methylanilino)pyridazine-3-carboxamide
CID 109128821
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109221115
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850200

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112850220) is 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is DDUKUBLIMZYEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-11-14(21)4-3-5-15(11)25-20(26)16-9-19(23-12(2)22-16)24-13-6-7-17-18(8-13)28-10-27-17/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 4.47, 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-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112850220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).