N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide

C20H17ClN4O3 — CID 109306658

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-8-14(21)3-4-15(12)24-20-22-7-6-16(25-20)19(26)23-10-13-2-5-17-18(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyBSLFDBUYULVLMD-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.84
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109306658) 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-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
PubChem CID109306658
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-8-14(21)3-4-15(12)24-20-22-7-6-16(25-20)19(26)23-10-13-2-5-17-18(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyBSLFDBUYULVLMD-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)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109234618
2-(4-chloro-2-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109295042
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317459
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109301427
2-(4-chloro-2-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313013
2-(4-chloro-2-methylanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315331
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109311710

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide (CID 109306658) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide is Cc1cc(Cl)ccc1Nc1nccc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is BSLFDBUYULVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-8-14(21)3-4-15(12)24-20-22-7-6-16(25-20)19(26)23-10-13-2-5-17-18(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-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)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109306658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).