1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea

C16H22N6O3S — CID 72918904

IUPAC1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
SMILESCc1cc(C)nc(CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C16H22N6O3S/c1-11-8-12(2)19-15(18-11)10-17-16(23)20-13-6-5-7-14(9-13)21-26(24,25)22(3)4/h5-9,21H,10H2,1-4H3,(H2,17,20,23)
InChIKeyHSBNAJZWRHQVKI-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.63
Rot. Bonds6

About 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea

1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea (PubChem CID 72918904) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
PubChem CID72918904
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
SMILESCc1cc(C)nc(CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C16H22N6O3S/c1-11-8-12(2)19-15(18-11)10-17-16(23)20-13-6-5-7-14(9-13)21-26(24,25)22(3)4/h5-9,21H,10H2,1-4H3,(H2,17,20,23)
InChIKeyHSBNAJZWRHQVKI-UHFFFAOYSA-N
XLogP1.63
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4,6-dimethylpyrimidin-2-yl)methylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 72840289
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91966996
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
1-[3-(dimethylsulfamoylamino)phenyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 72922256
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 122252739
1-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 122252907
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 97453787
1-[3-(dimethylsulfamoylamino)phenyl]-3-[(2R)-1-imidazol-1-ylbutan-2-yl]urea
CID 97455536
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
CID 118773929
1-(4-chloro-3-methoxyphenyl)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]urea
CID 121137192
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 121137400

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea?
The IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea (CID 72918904) is 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea.
What is the SMILES notation for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea?
The canonical SMILES for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea is Cc1cc(C)nc(CNC(=O)Nc2cccc(NS(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea?
The InChIKey is HSBNAJZWRHQVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-11-8-12(2)19-15(18-11)10-17-16(23)20-13-6-5-7-14(9-13)21-26(24,25)22(3)4/h5-9,21H,10H2,1-4H3,(H2,17,20,23).
What are the key properties of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea?
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea has a molecular weight of 378.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea is sourced from PubChem (CID 72918904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).