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

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

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Related Compounds

4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158603759
2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
CID 146273886
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid
CID 156776380
4-[(3,5-dimethylcyclohexyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 114214465
N-(2,5-dichloropyrimidin-4-yl)-3-azaspiro[5.5]undecan-9-amine
CID 126665328

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).