4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C18H21N3O3 — CID 122059900

IUPAC4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(OCc3ccccc3)ncn2)CC1
InChIInChI=1S/C18H21N3O3/c22-18(23)14-6-8-15(9-7-14)21-16-10-17(20-12-19-16)24-11-13-4-2-1-3-5-13/h1-5,10,12,14-15H,6-9,11H2,(H,22,23)(H,19,20,21)
InChIKeyMMLAKRLCMLMRHA-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.11
Rot. Bonds6

About 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122059900) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122059900
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(OCc3ccccc3)ncn2)CC1
InChIInChI=1S/C18H21N3O3/c22-18(23)14-6-8-15(9-7-14)21-16-10-17(20-12-19-16)24-11-13-4-2-1-3-5-13/h1-5,10,12,14-15H,6-9,11H2,(H,22,23)(H,19,20,21)
InChIKeyMMLAKRLCMLMRHA-UHFFFAOYSA-N
XLogP3.11
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122059900) is 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(OCc3ccccc3)ncn2)CC1.
What is the InChIKey of 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is MMLAKRLCMLMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(23)14-6-8-15(9-7-14)21-16-10-17(20-12-19-16)24-11-13-4-2-1-3-5-13/h1-5,10,12,14-15H,6-9,11H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122059900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).