2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate

C17H27ClN4O4 — CID 144696025

IUPAC2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate
SMILESCC(C)(C)C.COC(=O)c1cc(N2CCNCC2C(=O)OC)nc(Cl)n1
InChIInChI=1S/C12H15ClN4O4.C5H12/c1-20-10(18)7-5-9(16-12(13)15-7)17-4-3-14-6-8(17)11(19)21-2;1-5(2,3)4/h5,8,14H,3-4,6H2,1-2H3;1-4H3
InChIKeyWCAMVGKSKRRDTP-UHFFFAOYSA-N
MW386.88 g/mol
LogP1.92
Rot. Bonds3

About 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate

2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate (PubChem CID 144696025) has the molecular formula C17H27ClN4O4 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate
PubChem CID144696025
Molecular FormulaC17H27ClN4O4
Molecular Weight386.88 g/mol
Exact Mass386.17
IUPAC Name2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate
SMILESCC(C)(C)C.COC(=O)c1cc(N2CCNCC2C(=O)OC)nc(Cl)n1
InChIInChI=1S/C12H15ClN4O4.C5H12/c1-20-10(18)7-5-9(16-12(13)15-7)17-4-3-14-6-8(17)11(19)21-2;1-5(2,3)4/h5,8,14H,3-4,6H2,1-2H3;1-4H3
InChIKeyWCAMVGKSKRRDTP-UHFFFAOYSA-N
XLogP1.92
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-carbamoylpiperazin-1-yl)-2-chloropyrimidine-4-carboxamide;hydrochloride
CID 89422597
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 97162747
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509
methyl 2-chloro-6-(3-ethylmorpholin-4-yl)pyrimidine-4-carboxylate
CID 76561309
tert-butyl 1-[6-hydrazinyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]piperazine-2-carboxylate
CID 22251580
methyl (2S)-1-(2-amino-2-methylpropanoyl)piperazine-2-carboxylate
CID 154651315
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
N-ethyl-1-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 66333888
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
methyl 4-methyl-6-piperazin-1-ylpyridine-2-carboxylate
CID 174326675
N-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxamide
CID 136989399
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate?
The IUPAC name of 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate (CID 144696025) is 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate is CC(C)(C)C.COC(=O)c1cc(N2CCNCC2C(=O)OC)nc(Cl)n1.
What is the InChIKey of 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate?
The InChIKey is WCAMVGKSKRRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4.C5H12/c1-20-10(18)7-5-9(16-12(13)15-7)17-4-3-14-6-8(17)11(19)21-2;1-5(2,3)4/h5,8,14H,3-4,6H2,1-2H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate?
2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 144696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).