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

C20H17FN4O3 — CID 109369733

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NCc2ccccc2F)n1
InChIInChI=1S/C20H17FN4O3/c1-12-23-16(20(26)22-10-13-4-2-3-5-15(13)21)9-19(24-12)25-14-6-7-17-18(8-14)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIYFCAHWDPHFTID-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.33
Rot. Bonds5

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

6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109369733) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109369733
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NCc2ccccc2F)n1
InChIInChI=1S/C20H17FN4O3/c1-12-23-16(20(26)22-10-13-4-2-3-5-15(13)21)9-19(24-12)25-14-6-7-17-18(8-14)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIYFCAHWDPHFTID-UHFFFAOYSA-N
XLogP3.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
6-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097797
6-(2-ethylanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369694
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109366542
6-(2-chloroanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369705
6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361128
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
6-(tert-butylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369670
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112847620
6-(cyclohexylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363792

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 109369733) is 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NCc2ccccc2F)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is IYFCAHWDPHFTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-23-16(20(26)22-10-13-4-2-3-5-15(13)21)9-19(24-12)25-14-6-7-17-18(8-14)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 3.33, 5 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-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).