methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate

C17H22N6O3 — CID 135312676

IUPACmethyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1cc(C)nc(NC(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C17H22N6O3/c1-11-5-4-6-13(9-11)21-16(24)23-15-20-12(2)10-14(22-15)18-7-8-19-17(25)26-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,25)(H3,18,20,21,22,23,24)
InChIKeyYXUNTIMYSDWVDM-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.51
Rot. Bonds6

About methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate

methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 135312676) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID135312676
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Namemethyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1cc(C)nc(NC(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C17H22N6O3/c1-11-5-4-6-13(9-11)21-16(24)23-15-20-12(2)10-14(22-15)18-7-8-19-17(25)26-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,25)(H3,18,20,21,22,23,24)
InChIKeyYXUNTIMYSDWVDM-UHFFFAOYSA-N
XLogP2.51
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.51
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-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
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
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
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
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
1-(3-methylphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 6468393
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate (CID 135312676) is methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate is COC(=O)NCCNc1cc(C)nc(NC(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is YXUNTIMYSDWVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11-5-4-6-13(9-11)21-16(24)23-15-20-12(2)10-14(22-15)18-7-8-19-17(25)26-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,25)(H3,18,20,21,22,23,24).
What are the key properties of methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate?
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 358.40 g/mol, XLogP of 2.51, 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-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 135312676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).