1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea

C18H21N7O3S — CID 134284821

IUPAC1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea
SMILESCc1cc(NCCNS(C)(=O)=O)nc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIInChI=1S/C18H21N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,11,20H,9-10H2,1-2H3,(H3,19,21,22,23,24,25,26)
InChIKeyROYHJORCJKKUHK-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.94
Rot. Bonds7

About 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea

1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea (PubChem CID 134284821) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea
PubChem CID134284821
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea
SMILESCc1cc(NCCNS(C)(=O)=O)nc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIInChI=1S/C18H21N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,11,20H,9-10H2,1-2H3,(H3,19,21,22,23,24,25,26)
InChIKeyROYHJORCJKKUHK-UHFFFAOYSA-N
XLogP1.94
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]urea
CID 134297550
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
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea
CID 166969747
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122325377
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
N-[3-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332206
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea?
The IUPAC name of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea (CID 134284821) is 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea.
What is the SMILES notation for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea?
The canonical SMILES for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea is Cc1cc(NCCNS(C)(=O)=O)nc(NC(=O)Nc2ccc3ccccc3n2)n1.
What is the InChIKey of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea?
The InChIKey is ROYHJORCJKKUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,11,20H,9-10H2,1-2H3,(H3,19,21,22,23,24,25,26).
What are the key properties of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea?
1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea has a molecular weight of 415.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 134284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).