cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol

C16H19N3O2 — CID 138020161

IUPACcis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol
SMILESO[C@@H]1CCC(Nc2ccnc(-c3ccccc3)n2)C[C@@H]1O
InChIInChI=1S/C16H19N3O2/c20-13-7-6-12(10-14(13)21)18-15-8-9-17-16(19-15)11-4-2-1-3-5-11/h1-5,8-9,12-14,20-21H,6-7,10H2,(H,17,18,19)/t12?,13-,14+/m1/s1
InChIKeyMSGIMYYXIGPWIS-IUZLNWEFSA-N
MW285.35 g/mol
LogP1.83
Rot. Bonds3

About cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol

cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol (PubChem CID 138020161) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol
PubChem CID138020161
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namecis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol
SMILESO[C@@H]1CCC(Nc2ccnc(-c3ccccc3)n2)C[C@@H]1O
InChIInChI=1S/C16H19N3O2/c20-13-7-6-12(10-14(13)21)18-15-8-9-17-16(19-15)11-4-2-1-3-5-11/h1-5,8-9,12-14,20-21H,6-7,10H2,(H,17,18,19)/t12?,13-,14+/m1/s1
InChIKeyMSGIMYYXIGPWIS-IUZLNWEFSA-N
XLogP1.83
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060125
N-cyclopropyl-4-[4-(cyclopropylamino)pyrimidin-2-yl]benzamide
CID 117084829
cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 139393284
6-chloro-N-cyclopropyl-2-phenylpyrimidin-4-amine
CID 112559616
6-chloro-N-(3-methylcyclopentyl)-2-phenylpyrimidin-4-amine
CID 114549259
4-N-cyclobutyl-6-N-methyl-2-phenylpyrimidine-4,6-diamine
CID 112559826
N-cyclohexyl-2-phenyl-6-pyridin-4-ylpyrimidin-4-amine
CID 5005272
2-N-benzyl-4-N-cyclopropyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882242
2-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)pyrimidin-4-amine
CID 167859568
N-cyclopropyl-2-propan-2-ylpyrimidin-4-amine
CID 130920544
2,4-diphenylpyrimidine;yttrium
CID 59738567
N-cyclohexyl-2-phenyl-6-pyridin-3-ylpyrimidin-4-amine
CID 4157388

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol (CID 138020161) is cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol is O[C@@H]1CCC(Nc2ccnc(-c3ccccc3)n2)C[C@@H]1O.
What is the InChIKey of cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The InChIKey is MSGIMYYXIGPWIS-IUZLNWEFSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-13-7-6-12(10-14(13)21)18-15-8-9-17-16(19-15)11-4-2-1-3-5-11/h1-5,8-9,12-14,20-21H,6-7,10H2,(H,17,18,19)/t12?,13-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol?
cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol has a molecular weight of 285.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol is sourced from PubChem (CID 138020161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).