ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate

C17H18ClN3O2 — CID 142587230

IUPACethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESC=C(C)c1ccccc1CNc1nc(Cl)ncc1C(=O)OCC
InChIInChI=1S/C17H18ClN3O2/c1-4-23-16(22)14-10-20-17(18)21-15(14)19-9-12-7-5-6-8-13(12)11(2)3/h5-8,10H,2,4,9H2,1,3H3,(H,19,20,21)
InChIKeyVNTPMRVWQMYOMF-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.95
Rot. Bonds6

About ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 142587230) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID142587230
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Nameethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESC=C(C)c1ccccc1CNc1nc(Cl)ncc1C(=O)OCC
InChIInChI=1S/C17H18ClN3O2/c1-4-23-16(22)14-10-20-17(18)21-15(14)19-9-12-7-5-6-8-13(12)11(2)3/h5-8,10H,2,4,9H2,1,3H3,(H,19,20,21)
InChIKeyVNTPMRVWQMYOMF-UHFFFAOYSA-N
XLogP3.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[2-(methoxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 154628278
tert-butyl 2-[2-[[2-chloro-5-(1-ethoxyethenyl)pyrimidin-4-yl]amino]phenyl]acetate
CID 152863381
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
2-chloro-4-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628333
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
2-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate (CID 142587230) is ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate is C=C(C)c1ccccc1CNc1nc(Cl)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is VNTPMRVWQMYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-4-23-16(22)14-10-20-17(18)21-15(14)19-9-12-7-5-6-8-13(12)11(2)3/h5-8,10H,2,4,9H2,1,3H3,(H,19,20,21).
What are the key properties of ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 142587230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).