diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

C20H25FN8O7 — CID 146213751

IUPACdiethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)OCC
InChIInChI=1S/C20H25FN8O7/c1-3-35-12(30)6-5-11(18(33)36-4-2)26-16(31)13-10(21)7-9(8-24-13)25-20(34)27-14-15(22)28-19(23)29-17(14)32/h7-8,11H,3-6H2,1-2H3,(H,26,31)(H2,25,27,34)(H5,22,23,28,29,32)/t11-/m0/s1
InChIKeyQOBBEQQMSBYIPP-NSHDSACASA-N
MW508.47 g/mol
LogP0.12
Rot. Bonds10

About diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213751) has the molecular formula C20H25FN8O7 and a molecular weight of 508.47 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213751
Molecular FormulaC20H25FN8O7
Molecular Weight508.47 g/mol
Exact Mass508.18
IUPAC Namediethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)OCC
InChIInChI=1S/C20H25FN8O7/c1-3-35-12(30)6-5-11(18(33)36-4-2)26-16(31)13-10(21)7-9(8-24-13)25-20(34)27-14-15(22)28-19(23)29-17(14)32/h7-8,11H,3-6H2,1-2H3,(H,26,31)(H2,25,27,34)(H5,22,23,28,29,32)/t11-/m0/s1
InChIKeyQOBBEQQMSBYIPP-NSHDSACASA-N
XLogP0.12
TPSA233.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (CID 146213751) is diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is QOBBEQQMSBYIPP-NSHDSACASA-N. The full InChI is InChI=1S/C20H25FN8O7/c1-3-35-12(30)6-5-11(18(33)36-4-2)26-16(31)13-10(21)7-9(8-24-13)25-20(34)27-14-15(22)28-19(23)29-17(14)32/h7-8,11H,3-6H2,1-2H3,(H,26,31)(H2,25,27,34)(H5,22,23,28,29,32)/t11-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 508.47 g/mol, XLogP of 0.12, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).