N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide

C20H17FN4O3 — CID 109370567

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2)cc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17FN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-14(21)4-6-15)20(26)22-10-13-2-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyRECQHEMMQFANHB-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.33
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109370567) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109370567
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)cc2)cc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17FN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-14(21)4-6-15)20(26)22-10-13-2-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyRECQHEMMQFANHB-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

6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733
N-[(4-chlorophenyl)methyl]-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370177
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
6-(4-tert-butylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369902
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
6-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119622
6-(4-fluoroanilino)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371141
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
N-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 50776966
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide (CID 109370567) is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc(F)cc2)cc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is RECQHEMMQFANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-23-16(9-19(24-12)25-15-5-3-14(21)4-6-15)20(26)22-10-13-2-7-17-18(8-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-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 N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109370567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).