methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate

C13H22N4O2 — CID 114213984

IUPACmethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC(C)(C)CN(C)C
InChIInChI=1S/C13H22N4O2/c1-13(2,8-17(3)4)7-15-11-10(12(18)19-5)6-14-9-16-11/h6,9H,7-8H2,1-5H3,(H,14,15,16)
InChIKeyQBOVZBNLTIBYNY-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds6

About methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate

methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate (PubChem CID 114213984) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
PubChem CID114213984
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Namemethyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC(C)(C)CN(C)C
InChIInChI=1S/C13H22N4O2/c1-13(2,8-17(3)4)7-15-11-10(12(18)19-5)6-14-9-16-11/h6,9H,7-8H2,1-5H3,(H,14,15,16)
InChIKeyQBOVZBNLTIBYNY-UHFFFAOYSA-N
XLogP1.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
CID 114214892
methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
CID 114214786
methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 119040538
methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214203
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
CID 114214881
4-(2,2,2-trifluoroethylamino)pyrimidine-5-carboxamide
CID 90839382
N'-(6-hydrazinyl-5-methylpyrimidin-4-yl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 80932307
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
CID 114214703
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
CID 114214902
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182016

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate (CID 114213984) is methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCC(C)(C)CN(C)C.
What is the InChIKey of methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate?
The InChIKey is QBOVZBNLTIBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,8-17(3)4)7-15-11-10(12(18)19-5)6-14-9-16-11/h6,9H,7-8H2,1-5H3,(H,14,15,16).
What are the key properties of methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate?
methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114213984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).