4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide

C29H33FN6O4 — CID 10053239

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)NCCN4CCOCC4)cc3)ncn2)ccc1F
InChIInChI=1S/C29H33FN6O4/c1-20-14-23(6-7-24(20)30)18-33-29(39)26-16-25(34-19-35-26)28(38)32-17-22-4-2-21(3-5-22)15-27(37)31-8-9-36-10-12-40-13-11-36/h2-7,14,16,19H,8-13,15,17-18H2,1H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyXXFIFIYWDKJFOT-UHFFFAOYSA-N
MW548.62 g/mol
LogP1.78
Rot. Bonds11

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10053239) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10053239
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)NCCN4CCOCC4)cc3)ncn2)ccc1F
InChIInChI=1S/C29H33FN6O4/c1-20-14-23(6-7-24(20)30)18-33-29(39)26-16-25(34-19-35-26)28(38)32-17-22-4-2-21(3-5-22)15-27(37)31-8-9-36-10-12-40-13-11-36/h2-7,14,16,19H,8-13,15,17-18H2,1H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyXXFIFIYWDKJFOT-UHFFFAOYSA-N
XLogP1.78
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10053239) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)NCCN4CCOCC4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is XXFIFIYWDKJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-20-14-23(6-7-24(20)30)18-33-29(39)26-16-25(34-19-35-26)28(38)32-17-22-4-2-21(3-5-22)15-27(37)31-8-9-36-10-12-40-13-11-36/h2-7,14,16,19H,8-13,15,17-18H2,1H3,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 548.62 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10053239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).