4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C18H25N5O2 — CID 68556119

IUPAC4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(-c2ccnc(NC3CCC(C(=O)O)CC3)n2)n1C(C)C
InChIInChI=1S/C18H25N5O2/c1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h8-11,13-14H,4-7H2,1-3H3,(H,24,25)(H,19,21,22)
InChIKeyPCZJWTQIZBQKMM-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.28
Rot. Bonds5

About 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 68556119) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID68556119
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ncc(-c2ccnc(NC3CCC(C(=O)O)CC3)n2)n1C(C)C
InChIInChI=1S/C18H25N5O2/c1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h8-11,13-14H,4-7H2,1-3H3,(H,24,25)(H,19,21,22)
InChIKeyPCZJWTQIZBQKMM-UHFFFAOYSA-N
XLogP3.28
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 68556119) is 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is Cc1ncc(-c2ccnc(NC3CCC(C(=O)O)CC3)n2)n1C(C)C.
What is the InChIKey of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PCZJWTQIZBQKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-11(2)23-12(3)20-10-16(23)15-8-9-19-18(22-15)21-14-6-4-13(5-7-14)17(24)25/h8-11,13-14H,4-7H2,1-3H3,(H,24,25)(H,19,21,22).
What are the key properties of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68556119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).