methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate

C20H22N6O3 — CID 166708829

IUPACmethyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1cc(C)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-22-20(28)29-2)25-18(23-13)26-19(27)24-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,22,28)(H3,21,23,24,25,26,27)
InChIKeyIMQIVMWXOYVLJE-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.35
Rot. Bonds6

About methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate

methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 166708829) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID166708829
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namemethyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1cc(C)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-22-20(28)29-2)25-18(23-13)26-19(27)24-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,22,28)(H3,21,23,24,25,26,27)
InChIKeyIMQIVMWXOYVLJE-UHFFFAOYSA-N
XLogP3.35
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate (CID 166708829) is methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate is COC(=O)NCCNc1cc(C)nc(NC(=O)Nc2ccc3ccccc3c2)n1.
What is the InChIKey of methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is IMQIVMWXOYVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-22-20(28)29-2)25-18(23-13)26-19(27)24-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,22,28)(H3,21,23,24,25,26,27).
What are the key properties of methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate?
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 166708829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).