[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate

C15H24N4O2 — CID 57044631

IUPAC[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)ON(c1ccncn1)C1CCCCC1
InChIInChI=1S/C15H24N4O2/c1-11(2)14(16)15(20)21-19(12-6-4-3-5-7-12)13-8-9-17-10-18-13/h8-12,14H,3-7,16H2,1-2H3/t14-/m0/s1
InChIKeyMDFIXDCHZFQTOW-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.06
Rot. Bonds5

About [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate

[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate (PubChem CID 57044631) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate
PubChem CID57044631
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)ON(c1ccncn1)C1CCCCC1
InChIInChI=1S/C15H24N4O2/c1-11(2)14(16)15(20)21-19(12-6-4-3-5-7-12)13-8-9-17-10-18-13/h8-12,14H,3-7,16H2,1-2H3/t14-/m0/s1
InChIKeyMDFIXDCHZFQTOW-AWEZNQCLSA-N
XLogP2.06
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-Pyrimidin-4-ylpiperidin-4-yl)amino] 2,2,2-trifluoroacetate
CID 87516915
[Piperidin-4-yl(pyrimidin-4-yl)amino] 2,2,2-trifluoroacetate
CID 91580910
(2-Aminoethylamino) 1-pyrimidin-4-ylpiperidine-4-carboxylate
CID 23085945
(2-Aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
CID 23086434
2-Amino-5-(4-aminopyrimidin-2-yl)pentanoic acid
CID 54058683
(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one
CID 59470861
(2S)-2-amino-3-methylbutanoic acid;pyrimidin-2-amine
CID 67015384
(2S)-2-amino-3-methylbutanoic acid;pyrimidine
CID 67205057
(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one
CID 67726081
pyrimidin-2-yl (2S)-2-amino-3-methylbutanoate
CID 68134020
2,5-Dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one
CID 72294874
5-Methyl-4-(pyrimidin-4-ylamino)hexan-3-one
CID 77342699

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate (CID 57044631) is [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)ON(c1ccncn1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate?
The InChIKey is MDFIXDCHZFQTOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-11(2)14(16)15(20)21-19(12-6-4-3-5-7-12)13-8-9-17-10-18-13/h8-12,14H,3-7,16H2,1-2H3/t14-/m0/s1.
What are the key properties of [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate?
[cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(pyrimidin-4-yl)amino] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 57044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).