methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate

C18H19N3O4 — CID 170494391

IUPACmethyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H19N3O4/c1-24-17(22)16-20-11-15(12-21-16)9-5-6-10-19-18(23)25-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,23)
InChIKeyWKRCKWSGFPKNTQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.59
Rot. Bonds7

About methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate

methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate (PubChem CID 170494391) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
PubChem CID170494391
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H19N3O4/c1-24-17(22)16-20-11-15(12-21-16)9-5-6-10-19-18(23)25-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,23)
InChIKeyWKRCKWSGFPKNTQ-UHFFFAOYSA-N
XLogP2.59
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
CID 170494649
methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
CID 170494480
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate (CID 170494391) is methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate?
The InChIKey is WKRCKWSGFPKNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-17(22)16-20-11-15(12-21-16)9-5-6-10-19-18(23)25-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,23).
What are the key properties of methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate?
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 170494391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).