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

C26H28FN5O3 — CID 10005253

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)NC(C)C)cc3)ncn2)ccc1F
InChIInChI=1S/C26H28FN5O3/c1-16(2)32-24(33)11-18-4-6-19(7-5-18)13-28-25(34)22-12-23(31-15-30-22)26(35)29-14-20-8-9-21(27)17(3)10-20/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyXQPSHZDKXBETHY-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.85
Rot. Bonds9

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

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10005253) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10005253
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)NC(C)C)cc3)ncn2)ccc1F
InChIInChI=1S/C26H28FN5O3/c1-16(2)32-24(33)11-18-4-6-19(7-5-18)13-28-25(34)22-12-23(31-15-30-22)26(35)29-14-20-8-9-21(27)17(3)10-20/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyXQPSHZDKXBETHY-UHFFFAOYSA-N
XLogP2.85
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)ethyl]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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10005253) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]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)ethyl]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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is XQPSHZDKXBETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16(2)32-24(33)11-18-4-6-19(7-5-18)13-28-25(34)22-12-23(31-15-30-22)26(35)29-14-20-8-9-21(27)17(3)10-20/h4-10,12,15-16H,11,13-14H2,1-3H3,(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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).