4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide

C22H18F2N4O3 — CID 20824240

IUPAC4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C22H18F2N4O3/c23-16-3-1-14(8-17(16)24)11-26-22(30)19-9-18(27-12-28-19)21(29)25-10-13-2-4-20-15(7-13)5-6-31-20/h1-4,7-9,12H,5-6,10-11H2,(H,25,29)(H,26,30)
InChIKeyLTYVCYSEZQTXRZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.55
Rot. Bonds6

About 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide

4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide (PubChem CID 20824240) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide
PubChem CID20824240
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C22H18F2N4O3/c23-16-3-1-14(8-17(16)24)11-26-22(30)19-9-18(27-12-28-19)21(29)25-10-13-2-4-20-15(7-13)5-6-31-20/h1-4,7-9,12H,5-6,10-11H2,(H,25,29)(H,26,30)
InChIKeyLTYVCYSEZQTXRZ-UHFFFAOYSA-N
XLogP2.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide (CID 20824240) is 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1.
What is the InChIKey of 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide?
The InChIKey is LTYVCYSEZQTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-16-3-1-14(8-17(16)24)11-26-22(30)19-9-18(27-12-28-19)21(29)25-10-13-2-4-20-15(7-13)5-6-31-20/h1-4,7-9,12H,5-6,10-11H2,(H,25,29)(H,26,30).
What are the key properties of 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide?
4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide has a molecular weight of 424.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-difluorophenyl)methyl]-6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).