1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid

C12H17N3O2 — CID 61291427

IUPAC1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ncccn2)CCCCCC1
InChIInChI=1S/C12H17N3O2/c16-10(17)12(6-3-1-2-4-7-12)15-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,16,17)(H,13,14,15)
InChIKeyLVQSNQUJXDUSMD-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.07
Rot. Bonds3

About 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid

1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid (PubChem CID 61291427) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid
PubChem CID61291427
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ncccn2)CCCCCC1
InChIInChI=1S/C12H17N3O2/c16-10(17)12(6-3-1-2-4-7-12)15-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,16,17)(H,13,14,15)
InChIKeyLVQSNQUJXDUSMD-UHFFFAOYSA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
1-(pyridin-4-ylamino)cyclohexane-1-carboxylic acid
CID 61290842
2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetic acid
CID 64701184
1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 114598246
1-[(3-cyano-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61289720
1-[(4-methylpyrimidin-2-yl)amino]cyclopropane-1-carboxylic acid
CID 65452469
1-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 175245235
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
CID 62137475
1-(pyridin-2-ylmethylamino)cyclopentane-1-carboxylic acid
CID 71565011
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839

Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid (CID 61291427) is 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid is O=C(O)C1(Nc2ncccn2)CCCCCC1.
What is the InChIKey of 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid?
The InChIKey is LVQSNQUJXDUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-10(17)12(6-3-1-2-4-7-12)15-11-13-8-5-9-14-11/h5,8-9H,1-4,6-7H2,(H,16,17)(H,13,14,15).
What are the key properties of 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid?
1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61291427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).