ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate

C18H21Cl2N3O2 — CID 171989260

IUPACethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1C(C)C
InChIInChI=1S/C18H21Cl2N3O2/c1-4-25-17(24)14-10-22-18(23-16(14)11(2)3)21-8-7-12-5-6-13(19)9-15(12)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,22,23)
InChIKeyVXBXMNHYYRDVPN-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.74
Rot. Bonds7

About ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate

ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 171989260) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate
PubChem CID171989260
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1C(C)C
InChIInChI=1S/C18H21Cl2N3O2/c1-4-25-17(24)14-10-22-18(23-16(14)11(2)3)21-8-7-12-5-6-13(19)9-15(12)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,22,23)
InChIKeyVXBXMNHYYRDVPN-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
CID 102973010
ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 22142847
ethyl 2-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxybenzoate
CID 91128436
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
N-[2-(2,4-dichlorophenyl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115974417
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
2-[2-(2,4-dichlorophenyl)ethylamino]-N,N-dipropylpyrimidine-5-carboxamide
CID 109264539
ethyl 4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidine-5-carboxylate
CID 69318080
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80772301
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
2-N-[2-(2,4-dichlorophenyl)ethyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate (CID 171989260) is ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1C(C)C.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is VXBXMNHYYRDVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-4-25-17(24)14-10-22-18(23-16(14)11(2)3)21-8-7-12-5-6-13(19)9-15(12)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate?
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 382.29 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 171989260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).