4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 79526419

IUPAC4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(NCC2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C14H21N3O3/c1-2-20-13-7-12(16-9-17-13)15-8-10-3-5-11(6-4-10)14(18)19/h7,9-11H,2-6,8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNDKWHJCWBZPZAN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds6

About 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526419) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526419
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(NCC2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C14H21N3O3/c1-2-20-13-7-12(16-9-17-13)15-8-10-3-5-11(6-4-10)14(18)19/h7,9-11H,2-6,8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNDKWHJCWBZPZAN-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 66318562
3-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66331001
N-[(3-aminocyclohexyl)methyl]-6-ethoxypyrimidin-4-amine
CID 106128479
6-ethoxy-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
CID 66319233
6-ethoxy-N-(piperidin-3-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 66569692
N-[(4-aminocyclohexyl)methyl]-6-methoxypyrimidin-4-amine
CID 114147282
6-methoxy-N-[(4-methylcyclohexyl)methyl]pyrimidin-4-amine
CID 66326407
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526027
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964365
2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]-methylamino]acetic acid
CID 120965297
(2R)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964740
4-[[(6-methoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526307

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79526419) is 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is CCOc1cc(NCC2CCC(C(=O)O)CC2)ncn1.
What is the InChIKey of 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NDKWHJCWBZPZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-20-13-7-12(16-9-17-13)15-8-10-3-5-11(6-4-10)14(18)19/h7,9-11H,2-6,8H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).