[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate

C18H29N3O2 — CID 67664776

IUPAC[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate
SMILESCCCC(=O)Oc1cc(NC2CCC(C(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H29N3O2/c1-5-6-17(22)23-16-11-15(19-12-20-16)21-14-9-7-13(8-10-14)18(2,3)4/h11-14H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyNHBXUUJJWPCGQQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.20
Rot. Bonds5

About [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate

[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate (PubChem CID 67664776) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate.

Molecular Properties

Compound Name[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate
PubChem CID67664776
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate
SMILESCCCC(=O)Oc1cc(NC2CCC(C(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H29N3O2/c1-5-6-17(22)23-16-11-15(19-12-20-16)21-14-9-7-13(8-10-14)18(2,3)4/h11-14H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyNHBXUUJJWPCGQQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate with MolForge

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Related Compounds

2-Cyclohexyl-2-[(6-ethoxypyrimidin-4-yl)amino]acetic acid
CID 66318107
6-[(6-Ethoxypyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 66318116
6-[(6-Ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid
CID 66318117
2-[1-[[(6-Methoxypyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 66318282
4-[(6-Ethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66318551
2-[[(6-Ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 66318562
2-[1-[[(6-Ethoxypyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 66318996
6-[(6-Ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
CID 66319001
6-[(6-Ethoxypyrimidin-4-yl)amino]-4-ethylhexanoic acid
CID 66319002
3-[(6-Ethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66319217
4-[2-[(6-Ethoxypyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
CID 66319219
2-[(6-Ethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66319891

Frequently Asked Questions

What is the IUPAC name of [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate?
The IUPAC name of [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate (CID 67664776) is [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate.
What is the SMILES notation for [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate?
The canonical SMILES for [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate is CCCC(=O)Oc1cc(NC2CCC(C(C)(C)C)CC2)ncn1.
What is the InChIKey of [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate?
The InChIKey is NHBXUUJJWPCGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-6-17(22)23-16-11-15(19-12-20-16)21-14-9-7-13(8-10-14)18(2,3)4/h11-14H,5-10H2,1-4H3,(H,19,20,21).
What are the key properties of [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate?
[6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate has a molecular weight of 319.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate is sourced from PubChem (CID 67664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).