1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid

C14H19N3O3 — CID 107587527

IUPAC1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)Nc1cncnc1
InChIInChI=1S/C14H19N3O3/c18-12(17-11-8-15-10-16-9-11)7-14(13(19)20)5-3-1-2-4-6-14/h8-10H,1-7H2,(H,17,18)(H,19,20)
InChIKeyLHBKHLWNSNEZPK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.23
Rot. Bonds4

About 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid

1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid (PubChem CID 107587527) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
PubChem CID107587527
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)Nc1cncnc1
InChIInChI=1S/C14H19N3O3/c18-12(17-11-8-15-10-16-9-11)7-14(13(19)20)5-3-1-2-4-6-14/h8-10H,1-7H2,(H,17,18)(H,19,20)
InChIKeyLHBKHLWNSNEZPK-UHFFFAOYSA-N
XLogP2.23
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 107587535
2-(1-aminocyclopentyl)-N-pyrimidin-5-ylacetamide
CID 107588451
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43535047
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43535051
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-(aminomethyl)-N-pyrimidin-5-ylcyclopentane-1-carboxamide
CID 107588384
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083
1-[2-[(3-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63671026
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 116794778
N-pyrimidin-5-yl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107590325
1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107596796

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid (CID 107587527) is 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)Nc1cncnc1.
What is the InChIKey of 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid?
The InChIKey is LHBKHLWNSNEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-12(17-11-8-15-10-16-9-11)7-14(13(19)20)5-3-1-2-4-6-14/h8-10H,1-7H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid?
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107587527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).