[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

C17H23N5O3 — CID 55999934

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H23N5O3/c1-13(15(24)22-17(12-18)7-3-2-4-8-17)25-14(23)6-11-21-16-19-9-5-10-20-16/h5,9-10,13H,2-4,6-8,11H2,1H3,(H,22,24)(H,19,20,21)
InChIKeyMNPRPGWOCONURZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.55
Rot. Bonds7

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55999934) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55999934
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H23N5O3/c1-13(15(24)22-17(12-18)7-3-2-4-8-17)25-14(23)6-11-21-16-19-9-5-10-20-16/h5,9-10,13H,2-4,6-8,11H2,1H3,(H,22,24)(H,19,20,21)
InChIKeyMNPRPGWOCONURZ-UHFFFAOYSA-N
XLogP1.55
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55378756
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7985731
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788458
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602942
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471915
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (CID 55999934) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is CC(OC(=O)CCNc1ncccn1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is MNPRPGWOCONURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-13(15(24)22-17(12-18)7-3-2-4-8-17)25-14(23)6-11-21-16-19-9-5-10-20-16/h5,9-10,13H,2-4,6-8,11H2,1H3,(H,22,24)(H,19,20,21).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 345.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).