2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid

C16H25N3O2 — CID 115430040

IUPAC2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid
SMILESCCC(CC)(CNc1ncnc2c1CCCCC2)C(=O)O
InChIInChI=1S/C16H25N3O2/c1-3-16(4-2,15(20)21)10-17-14-12-8-6-5-7-9-13(12)18-11-19-14/h11H,3-10H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyAMOOBGAFBUPDGM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.05
Rot. Bonds6

About 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid

2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid (PubChem CID 115430040) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid
PubChem CID115430040
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid
SMILESCCC(CC)(CNc1ncnc2c1CCCCC2)C(=O)O
InChIInChI=1S/C16H25N3O2/c1-3-16(4-2,15(20)21)10-17-14-12-8-6-5-7-9-13(12)18-11-19-14/h11H,3-10H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyAMOOBGAFBUPDGM-UHFFFAOYSA-N
XLogP3.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid with MolForge

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Related Compounds

1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 63777387
N-(3-methylpentan-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 114174318
2,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)butane-1,4-diamine
CID 106142476
N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)acetamide
CID 115750983
2,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pentane-1,5-diamine
CID 106143012
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoic acid
CID 62833489
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
CID 115685896
ethyl 3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831496
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2,2-difluoropropan-1-ol
CID 104858582
methyl 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)acetate
CID 62832047
2-[[(5-cyanopyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 112755018
1-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443605

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid (CID 115430040) is 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid is CCC(CC)(CNc1ncnc2c1CCCCC2)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid?
The InChIKey is AMOOBGAFBUPDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-16(4-2,15(20)21)10-17-14-12-8-6-5-7-9-13(12)18-11-19-14/h11H,3-10H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid?
2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]butanoic acid is sourced from PubChem (CID 115430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).