ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C14H16ClN3O3 — CID 164816655

IUPACethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)=NC1c1cccc(Cl)c1O
InChIInChI=1S/C14H16ClN3O3/c1-3-21-13(20)10-7(2)17-14(16)18-11(10)8-5-4-6-9(15)12(8)19/h4-6,11,19H,3H2,1-2H3,(H3,16,17,18)
InChIKeyZVMXCSZOYBNZGC-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 164816655) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID164816655
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)=NC1c1cccc(Cl)c1O
InChIInChI=1S/C14H16ClN3O3/c1-3-21-13(20)10-7(2)17-14(16)18-11(10)8-5-4-6-9(15)12(8)19/h4-6,11,19H,3H2,1-2H3,(H3,16,17,18)
InChIKeyZVMXCSZOYBNZGC-UHFFFAOYSA-N
XLogP1.84
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 164816655) is ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(N)=NC1c1cccc(Cl)c1O.
What is the InChIKey of ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZVMXCSZOYBNZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-21-13(20)10-7(2)17-14(16)18-11(10)8-5-4-6-9(15)12(8)19/h4-6,11,19H,3H2,1-2H3,(H3,16,17,18).
What are the key properties of ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 164816655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).