4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide

C26H28FN5O4 — CID 10074427

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCC(=O)NC(C)C)cc3)ncn2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-16(2)32-24(33)14-36-20-7-4-18(5-8-20)12-28-25(34)22-11-23(31-15-30-22)26(35)29-13-19-6-9-21(27)17(3)10-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyPYQGBFIELZFFFT-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.69
Rot. Bonds10

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10074427) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10074427
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCC(=O)NC(C)C)cc3)ncn2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-16(2)32-24(33)14-36-20-7-4-18(5-8-20)12-28-25(34)22-11-23(31-15-30-22)26(35)29-13-19-6-9-21(27)17(3)10-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyPYQGBFIELZFFFT-UHFFFAOYSA-N
XLogP2.69
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10074427) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCC(=O)NC(C)C)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is PYQGBFIELZFFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-16(2)32-24(33)14-36-20-7-4-18(5-8-20)12-28-25(34)22-11-23(31-15-30-22)26(35)29-13-19-6-9-21(27)17(3)10-19/h4-11,15-16H,12-14H2,1-3H3,(H,28,34)(H,29,35)(H,32,33).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).