(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid

C16H25N3O2 — CID 93443659

IUPAC(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid
SMILESCc1cc(N[C@H](C(=O)O)C2CCCCC2)nc(C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-10(2)15-17-11(3)9-13(19-15)18-14(16(20)21)12-7-5-4-6-8-12/h9-10,12,14H,4-8H2,1-3H3,(H,20,21)(H,17,18,19)/t14-/m0/s1
InChIKeyJPCFJMFQKQSBHH-AWEZNQCLSA-N
MW291.40 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid

(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid (PubChem CID 93443659) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid
PubChem CID93443659
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid
SMILESCc1cc(N[C@H](C(=O)O)C2CCCCC2)nc(C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-10(2)15-17-11(3)9-13(19-15)18-14(16(20)21)12-7-5-4-6-8-12/h9-10,12,14H,4-8H2,1-3H3,(H,20,21)(H,17,18,19)/t14-/m0/s1
InChIKeyJPCFJMFQKQSBHH-AWEZNQCLSA-N
XLogP3.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid (CID 93443659) is (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid is Cc1cc(N[C@H](C(=O)O)C2CCCCC2)nc(C(C)C)n1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid?
The InChIKey is JPCFJMFQKQSBHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10(2)15-17-11(3)9-13(19-15)18-14(16(20)21)12-7-5-4-6-8-12/h9-10,12,14H,4-8H2,1-3H3,(H,20,21)(H,17,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid?
(2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid has a molecular weight of 291.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 93443659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).