3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C23H24N4O3 — CID 71093028

IUPAC3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESNc1ncnc(NC2CCCC(C(=O)O)C2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H24N4O3/c24-21-20(15-9-11-19(12-10-15)30-18-7-2-1-3-8-18)22(26-14-25-21)27-17-6-4-5-16(13-17)23(28)29/h1-3,7-12,14,16-17H,4-6,13H2,(H,28,29)(H3,24,25,26,27)
InChIKeyXMVFBEORPJUCGO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.57
Rot. Bonds6

About 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71093028) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID71093028
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESNc1ncnc(NC2CCCC(C(=O)O)C2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H24N4O3/c24-21-20(15-9-11-19(12-10-15)30-18-7-2-1-3-8-18)22(26-14-25-21)27-17-6-4-5-16(13-17)23(28)29/h1-3,7-12,14,16-17H,4-6,13H2,(H,28,29)(H3,24,25,26,27)
InChIKeyXMVFBEORPJUCGO-UHFFFAOYSA-N
XLogP4.57
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 89266679
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
CID 71092765
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
CID 89266684

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 71093028) is 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is Nc1ncnc(NC2CCCC(C(=O)O)C2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XMVFBEORPJUCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-21-20(15-9-11-19(12-10-15)30-18-7-2-1-3-8-18)22(26-14-25-21)27-17-6-4-5-16(13-17)23(28)29/h1-3,7-12,14,16-17H,4-6,13H2,(H,28,29)(H3,24,25,26,27).
What are the key properties of 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71093028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).