ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate

C12H19ClN4O2 — CID 168948233

IUPACethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCN(C)C)nc1Cl
InChIInChI=1S/C12H19ClN4O2/c1-5-19-11(18)9-8-14-12(15-10(9)13)17(4)7-6-16(2)3/h8H,5-7H2,1-4H3
InChIKeyNUXCZMXBVDANJR-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.30
Rot. Bonds6

About ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate

ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 168948233) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate
PubChem CID168948233
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Nameethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCN(C)C)nc1Cl
InChIInChI=1S/C12H19ClN4O2/c1-5-19-11(18)9-8-14-12(15-10(9)13)17(4)7-6-16(2)3/h8H,5-7H2,1-4H3
InChIKeyNUXCZMXBVDANJR-UHFFFAOYSA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-hydroxypropyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 114230720
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 2-[(1-hydroxycyclopentyl)methyl-methylamino]-4-methylpyrimidine-5-carboxylate
CID 115967591
ethyl 2-[2-(dimethylamino)ethyl]-4-propylpyrimidine-5-carboxylate
CID 102972759
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
CID 68644845
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate (CID 168948233) is ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)CCN(C)C)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is NUXCZMXBVDANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c1-5-19-11(18)9-8-14-12(15-10(9)13)17(4)7-6-16(2)3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate?
ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 286.76 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 168948233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).