2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide

C28H25FN4O3 — CID 59421170

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-18(2)33(16-19-8-4-3-5-9-19)27(34)22-15-30-28(32-26(22)21-10-6-7-11-23(21)29)31-20-12-13-24-25(14-20)36-17-35-24/h3-15,18H,16-17H2,1-2H3,(H,30,31,32)
InChIKeyMPWDXSVPVHXOKQ-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.81
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 59421170) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID59421170
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1-c1ccccc1F
InChIInChI=1S/C28H25FN4O3/c1-18(2)33(16-19-8-4-3-5-9-19)27(34)22-15-30-28(32-26(22)21-10-6-7-11-23(21)29)31-20-12-13-24-25(14-20)36-17-35-24/h3-15,18H,16-17H2,1-2H3,(H,30,31,32)
InChIKeyMPWDXSVPVHXOKQ-UHFFFAOYSA-N
XLogP5.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide (CID 59421170) is 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1-c1ccccc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is MPWDXSVPVHXOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-18(2)33(16-19-8-4-3-5-9-19)27(34)22-15-30-28(32-26(22)21-10-6-7-11-23(21)29)31-20-12-13-24-25(14-20)36-17-35-24/h3-15,18H,16-17H2,1-2H3,(H,30,31,32).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-benzyl-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 59421170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).