2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid

C16H25N3O2 — CID 22097386

IUPAC2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid
SMILESCC(C)(C)C1CCC(Nc2cc(CC(=O)O)ncn2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyHYFLYDCCIKFLBI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds4

About 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid

2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid (PubChem CID 22097386) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid
PubChem CID22097386
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid
SMILESCC(C)(C)C1CCC(Nc2cc(CC(=O)O)ncn2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyHYFLYDCCIKFLBI-UHFFFAOYSA-N
XLogP3.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid (CID 22097386) is 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid is CC(C)(C)C1CCC(Nc2cc(CC(=O)O)ncn2)CC1.
What is the InChIKey of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid?
The InChIKey is HYFLYDCCIKFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)11-4-6-12(7-5-11)19-14-8-13(9-15(20)21)17-10-18-14/h8,10-12H,4-7,9H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid?
2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 22097386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).