(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C14H14BrN5O4 — CID 166692994

IUPAC(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESO=C1CCC(CN(Cc2nc3ncc(Br)cc3c(=O)[nH]2)C(=O)O)N1
InChIInChI=1S/C14H14BrN5O4/c15-7-3-9-12(16-4-7)18-10(19-13(9)22)6-20(14(23)24)5-8-1-2-11(21)17-8/h3-4,8H,1-2,5-6H2,(H,17,21)(H,23,24)(H,16,18,19,22)
InChIKeyJLDRTJYGEVODIX-UHFFFAOYSA-N
MW396.20 g/mol
LogP0.84
Rot. Bonds4

About (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166692994) has the molecular formula C14H14BrN5O4 and a molecular weight of 396.20 g/mol. Its IUPAC name is (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
PubChem CID166692994
Molecular FormulaC14H14BrN5O4
Molecular Weight396.20 g/mol
Exact Mass395.02
IUPAC Name(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESO=C1CCC(CN(Cc2nc3ncc(Br)cc3c(=O)[nH]2)C(=O)O)N1
InChIInChI=1S/C14H14BrN5O4/c15-7-3-9-12(16-4-7)18-10(19-13(9)22)6-20(14(23)24)5-8-1-2-11(21)17-8/h3-4,8H,1-2,5-6H2,(H,17,21)(H,23,24)(H,16,18,19,22)
InChIKeyJLDRTJYGEVODIX-UHFFFAOYSA-N
XLogP0.84
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The IUPAC name of (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166692994) is (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The canonical SMILES for (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is O=C1CCC(CN(Cc2nc3ncc(Br)cc3c(=O)[nH]2)C(=O)O)N1.
What is the InChIKey of (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The InChIKey is JLDRTJYGEVODIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O4/c15-7-3-9-12(16-4-7)18-10(19-13(9)22)6-20(14(23)24)5-8-1-2-11(21)17-8/h3-4,8H,1-2,5-6H2,(H,17,21)(H,23,24)(H,16,18,19,22).
What are the key properties of (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 396.20 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166692994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).