4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide

C28H31FN6O3 — CID 11756359

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncn2)ccc1F
InChIInChI=1S/C28H31FN6O3/c1-19-13-22(7-8-23(19)29)17-31-28(38)25-15-24(32-18-33-25)27(37)30-16-21-5-3-20(4-6-21)14-26(36)35-11-9-34(2)10-12-35/h3-8,13,15,18H,9-12,14,16-17H2,1-2H3,(H,30,37)(H,31,38)
InChIKeySYVFYGWLEDPABY-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.10
Rot. Bonds8

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 11756359) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID11756359
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncn2)ccc1F
InChIInChI=1S/C28H31FN6O3/c1-19-13-22(7-8-23(19)29)17-31-28(38)25-15-24(32-18-33-25)27(37)30-16-21-5-3-20(4-6-21)14-26(36)35-11-9-34(2)10-12-35/h3-8,13,15,18H,9-12,14,16-17H2,1-2H3,(H,30,37)(H,31,38)
InChIKeySYVFYGWLEDPABY-UHFFFAOYSA-N
XLogP2.10
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
N-[(4-fluoro-3-methylphenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78904454
N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084148
ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686252
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 11756359) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is SYVFYGWLEDPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-19-13-22(7-8-23(19)29)17-31-28(38)25-15-24(32-18-33-25)27(37)30-16-21-5-3-20(4-6-21)14-26(36)35-11-9-34(2)10-12-35/h3-8,13,15,18H,9-12,14,16-17H2,1-2H3,(H,30,37)(H,31,38).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 518.59 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11756359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).