(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid

C20H25F2N5O6 — CID 67828467

IUPAC(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC(N)C(F)(CC(F)CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C20H25F2N5O6/c21-12(9-20(22)17(23)26-19(24)27-18(20)33)6-3-10-1-4-11(5-2-10)15(30)25-13(16(31)32)7-8-14(28)29/h1-2,4-5,12-13,17H,3,6-9,23H2,(H,25,30)(H,28,29)(H,31,32)(H3,24,26,27,33)/t12?,13-,17?,20?/m0/s1
InChIKeyJBOCOUYDMRADJQ-LQZRMZRBSA-N
MW469.45 g/mol
LogP-0.17
Rot. Bonds11

About (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid (PubChem CID 67828467) has the molecular formula C20H25F2N5O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
PubChem CID67828467
Molecular FormulaC20H25F2N5O6
Molecular Weight469.45 g/mol
Exact Mass469.18
IUPAC Name(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC(N)C(F)(CC(F)CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C20H25F2N5O6/c21-12(9-20(22)17(23)26-19(24)27-18(20)33)6-3-10-1-4-11(5-2-10)15(30)25-13(16(31)32)7-8-14(28)29/h1-2,4-5,12-13,17H,3,6-9,23H2,(H,25,30)(H,28,29)(H,31,32)(H3,24,26,27,33)/t12?,13-,17?,20?/m0/s1
InChIKeyJBOCOUYDMRADJQ-LQZRMZRBSA-N
XLogP-0.17
TPSA197.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136955165
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
CID 136744459
2-[[4-[2-(2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 146160285
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
D-Pemetrexed Hydrate
CID 137190285
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid (CID 67828467) is (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid is NC1=NC(N)C(F)(CC(F)CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(=O)N1.
What is the InChIKey of (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid?
The InChIKey is JBOCOUYDMRADJQ-LQZRMZRBSA-N. The full InChI is InChI=1S/C20H25F2N5O6/c21-12(9-20(22)17(23)26-19(24)27-18(20)33)6-3-10-1-4-11(5-2-10)15(30)25-13(16(31)32)7-8-14(28)29/h1-2,4-5,12-13,17H,3,6-9,23H2,(H,25,30)(H,28,29)(H,31,32)(H3,24,26,27,33)/t12?,13-,17?,20?/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid has a molecular weight of 469.45 g/mol, XLogP of -0.17, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67828467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).