N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide

C21H19FN4O3 — CID 109328424

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NCc2ccccc2F)n1
InChIInChI=1S/C21H19FN4O3/c1-13-8-17(26-21(25-13)24-11-15-4-2-3-5-16(15)22)20(27)23-10-14-6-7-18-19(9-14)29-12-28-18/h2-9H,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMNEOCQPKAOMDRP-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.19
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109328424) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109328424
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NCc2ccccc2F)n1
InChIInChI=1S/C21H19FN4O3/c1-13-8-17(26-21(25-13)24-11-15-4-2-3-5-16(15)22)20(27)23-10-14-6-7-18-19(9-14)29-12-28-18/h2-9H,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyMNEOCQPKAOMDRP-UHFFFAOYSA-N
XLogP3.19
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
2-[(2-fluorophenyl)methylamino]-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109321011
N-[(2-fluorophenyl)methyl]-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109328531
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328541
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109212347
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide (CID 109328424) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NCc2ccccc2F)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is MNEOCQPKAOMDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-8-17(26-21(25-13)24-11-15-4-2-3-5-16(15)22)20(27)23-10-14-6-7-18-19(9-14)29-12-28-18/h2-9H,10-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.19, 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-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109328424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).