propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate

C20H22N4O4 — CID 154659520

IUPACpropan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C20H22N4O4/c1-13(2)27-19(25)17(11-18-22-9-4-10-23-18)28-20(26)24-14(3)16-7-5-15(12-21)6-8-16/h4-10,13-14,17H,11H2,1-3H3,(H,24,26)/t14-,17?/m0/s1
InChIKeyZAZBGGJJLUNWNG-MBIQTGHCSA-N
MW382.42 g/mol
LogP2.70
Rot. Bonds7

About propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate

propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 154659520) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID154659520
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namepropan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C20H22N4O4/c1-13(2)27-19(25)17(11-18-22-9-4-10-23-18)28-20(26)24-14(3)16-7-5-15(12-21)6-8-16/h4-10,13-14,17H,11H2,1-3H3,(H,24,26)/t14-,17?/m0/s1
InChIKeyZAZBGGJJLUNWNG-MBIQTGHCSA-N
XLogP2.70
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 165031141
propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 154659521
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 170301548
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate
CID 154659591
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 154659520) is propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate is CC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C#N)cc1.
What is the InChIKey of propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is ZAZBGGJJLUNWNG-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13(2)27-19(25)17(11-18-22-9-4-10-23-18)28-20(26)24-14(3)16-7-5-15(12-21)6-8-16/h4-10,13-14,17H,11H2,1-3H3,(H,24,26)/t14-,17?/m0/s1.
What are the key properties of propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 382.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 154659520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).