methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate

C26H29FN4O4 — CID 143272552

IUPACmethyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate
SMILESCOC(=O)C1=C/[C@@H](C)CC[C@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)C/C=C\1
InChIInChI=1S/C26H29FN4O4/c1-16-7-9-20(6-4-5-19(11-16)26(34)35-3)31-25(33)23-13-22(29-15-30-23)24(32)28-14-18-8-10-21(27)17(2)12-18/h4-5,8,10-13,15-16,20H,6-7,9,14H2,1-3H3,(H,28,32)(H,31,33)/b5-4-,19-11+/t16-,20+/m0/s1
InChIKeyIABKYXIBANLOJA-XHMMEDMUSA-N
MW480.54 g/mol
LogP3.43
Rot. Bonds6

About methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate

methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate (PubChem CID 143272552) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate
PubChem CID143272552
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Namemethyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate
SMILESCOC(=O)C1=C/[C@@H](C)CC[C@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)C/C=C\1
InChIInChI=1S/C26H29FN4O4/c1-16-7-9-20(6-4-5-19(11-16)26(34)35-3)31-25(33)23-13-22(29-15-30-23)24(32)28-14-18-8-10-21(27)17(2)12-18/h4-5,8,10-13,15-16,20H,6-7,9,14H2,1-3H3,(H,28,32)(H,31,33)/b5-4-,19-11+/t16-,20+/m0/s1
InChIKeyIABKYXIBANLOJA-XHMMEDMUSA-N
XLogP3.43
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate with MolForge

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Related Compounds

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
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6S)-2-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]pyrimidine-4,6-dicarboxamide
CID 58686033
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
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
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
4-N-(5-cyanospiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686675
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347
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

Frequently Asked Questions

What is the IUPAC name of methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate?
The IUPAC name of methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate (CID 143272552) is methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate.
What is the SMILES notation for methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate?
The canonical SMILES for methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate is COC(=O)C1=C/[C@@H](C)CC[C@H](NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)C/C=C\1.
What is the InChIKey of methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate?
The InChIKey is IABKYXIBANLOJA-XHMMEDMUSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-16-7-9-20(6-4-5-19(11-16)26(34)35-3)31-25(33)23-13-22(29-15-30-23)24(32)28-14-18-8-10-21(27)17(2)12-18/h4-5,8,10-13,15-16,20H,6-7,9,14H2,1-3H3,(H,28,32)(H,31,33)/b5-4-,19-11+/t16-,20+/m0/s1.
What are the key properties of methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate?
methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate is sourced from PubChem (CID 143272552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).