2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid

C13H16ClN3O3 — CID 156776378

IUPAC2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1NC1CC2(CC(CO)C2)C1
InChIInChI=1S/C13H16ClN3O3/c14-12-15-5-9(11(19)20)10(17-12)16-8-3-13(4-8)1-7(2-13)6-18/h5,7-8,18H,1-4,6H2,(H,19,20)(H,15,16,17)
InChIKeyFWLWXPCGLKXLCQ-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.79
Rot. Bonds4

About 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid

2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 156776378) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID156776378
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1NC1CC2(CC(CO)C2)C1
InChIInChI=1S/C13H16ClN3O3/c14-12-15-5-9(11(19)20)10(17-12)16-8-3-13(4-8)1-7(2-13)6-18/h5,7-8,18H,1-4,6H2,(H,19,20)(H,15,16,17)
InChIKeyFWLWXPCGLKXLCQ-UHFFFAOYSA-N
XLogP1.79
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid (CID 156776378) is 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cl)nc1NC1CC2(CC(CO)C2)C1.
What is the InChIKey of 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is FWLWXPCGLKXLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-12-15-5-9(11(19)20)10(17-12)16-8-3-13(4-8)1-7(2-13)6-18/h5,7-8,18H,1-4,6H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid?
2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 156776378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).