1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H16ClN3O3 — CID 116794778

IUPAC1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1ccnc(Cl)n1
InChIInChI=1S/C13H16ClN3O3/c14-12-15-7-4-9(17-12)16-10(18)8-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,19,20)(H,15,16,17,18)
InChIKeySBLGOPCBKGNWGM-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.49
Rot. Bonds4

About 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 116794778) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID116794778
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1ccnc(Cl)n1
InChIInChI=1S/C13H16ClN3O3/c14-12-15-7-4-9(17-12)16-10(18)8-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,19,20)(H,15,16,17,18)
InChIKeySBLGOPCBKGNWGM-UHFFFAOYSA-N
XLogP2.49
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43579885
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 107587527
1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91642886
N-(2-chloropyrimidin-4-yl)-2-cyclohexylacetamide
CID 116798496
1-[2-[(2-methyl-3-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79041898
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 107587535
N-(2-chloropyrimidin-4-yl)-3-(methylamino)propanamide
CID 116795042
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 116794778) is 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)Nc1ccnc(Cl)n1.
What is the InChIKey of 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is SBLGOPCBKGNWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-12-15-7-4-9(17-12)16-10(18)8-13(11(19)20)5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloropyrimidin-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116794778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).