methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid

C20H22N6O3 — CID 166708828

IUPACmethyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
SMILESCc1cc(NCCN(C)C(=O)O)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-26(2)20(28)29)24-18(22-13)25-19(27)23-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,28,29)(H3,21,22,23,24,25,27)
InChIKeyJBWVOOMEWGEJMQ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.60
Rot. Bonds6

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

methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid (PubChem CID 166708828) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
PubChem CID166708828
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namemethyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
SMILESCc1cc(NCCN(C)C(=O)O)nc(NC(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-26(2)20(28)29)24-18(22-13)25-19(27)23-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,28,29)(H3,21,22,23,24,25,27)
InChIKeyJBWVOOMEWGEJMQ-UHFFFAOYSA-N
XLogP3.60
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]ethyl-methylcarbamic acid
CID 122507251
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 N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid (CID 166708828) is methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid is Cc1cc(NCCN(C)C(=O)O)nc(NC(=O)Nc2ccc3ccccc3c2)n1.
What is the InChIKey of methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid?
The InChIKey is JBWVOOMEWGEJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-11-17(21-9-10-26(2)20(28)29)24-18(22-13)25-19(27)23-16-8-7-14-5-3-4-6-15(14)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,28,29)(H3,21,22,23,24,25,27).
What are the key properties of methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid?
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid has a molecular weight of 394.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 166708828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).