(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

C18H18F3N7O7 — CID 146197196

IUPAC(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C18H18F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,9H,1-2,4H2,(H,25,29)(H,26,33)(H,30,31)(H,34,35)(H5,22,23,27,28,32)/t9-/m0/s1
InChIKeyYSQPUZCCNZCIIY-VIFPVBQESA-N
MW501.38 g/mol
LogP-0.42
Rot. Bonds9

About (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 146197196) has the molecular formula C18H18F3N7O7 and a molecular weight of 501.38 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID146197196
Molecular FormulaC18H18F3N7O7
Molecular Weight501.38 g/mol
Exact Mass501.12
IUPAC Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C18H18F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,9H,1-2,4H2,(H,25,29)(H,26,33)(H,30,31)(H,34,35)(H5,22,23,27,28,32)/t9-/m0/s1
InChIKeyYSQPUZCCNZCIIY-VIFPVBQESA-N
XLogP-0.42
TPSA243.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (CID 146197196) is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is YSQPUZCCNZCIIY-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,9H,1-2,4H2,(H,25,29)(H,26,33)(H,30,31)(H,34,35)(H5,22,23,27,28,32)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 501.38 g/mol, XLogP of -0.42, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 146197196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).