N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide

C20H17ClN4O3 — CID 109261477

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NCCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H17ClN4O3/c21-15-3-1-13(2-4-15)7-8-22-20-23-10-14(11-24-20)19(26)25-16-5-6-17-18(9-16)28-12-27-17/h1-6,9-11H,7-8,12H2,(H,25,26)(H,22,23,24)
InChIKeyPAYZSYRMBCCQJE-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.77
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 109261477) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
PubChem CID109261477
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(NCCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H17ClN4O3/c21-15-3-1-13(2-4-15)7-8-22-20-23-10-14(11-24-20)19(26)25-16-5-6-17-18(9-16)28-12-27-17/h1-6,9-11H,7-8,12H2,(H,25,26)(H,22,23,24)
InChIKeyPAYZSYRMBCCQJE-UHFFFAOYSA-N
XLogP3.77
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736
N-(1,3-benzodioxol-5-yl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158270
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109261471
N-(1,3-benzodioxol-5-yl)-5,6-dichloropyridine-3-carboxamide
CID 2471203
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459
N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447
N-(3,4-dichlorophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259606
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-[2-(4-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247312
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide (CID 109261477) is N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(NCCc2ccc(Cl)cc2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is PAYZSYRMBCCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c21-15-3-1-13(2-4-15)7-8-22-20-23-10-14(11-24-20)19(26)25-16-5-6-17-18(9-16)28-12-27-17/h1-6,9-11H,7-8,12H2,(H,25,26)(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 3.77, 6 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-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109261477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).