benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate

C18H22N4O2 — CID 170494153

IUPACbenzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCN(C)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H22N4O2/c1-22(2)17-20-12-16(13-21-17)10-6-7-11-19-18(23)24-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,19,23)
InChIKeyHTEPQNVCYNMZDF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.87
Rot. Bonds7

About benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate

benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate (PubChem CID 170494153) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
PubChem CID170494153
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namebenzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCN(C)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H22N4O2/c1-22(2)17-20-12-16(13-21-17)10-6-7-11-19-18(23)24-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,19,23)
InChIKeyHTEPQNVCYNMZDF-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
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
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
benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170493982
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate (CID 170494153) is benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate is CN(C)c1ncc(C=CCCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate?
The InChIKey is HTEPQNVCYNMZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2)17-20-12-16(13-21-17)10-6-7-11-19-18(23)24-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,19,23).
What are the key properties of benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate?
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170494153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).