1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea

C23H22N6OS — CID 122297869

IUPAC1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccs4)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H22N6OS/c1-15-5-7-17(8-6-15)26-20-14-21(25-16(2)24-20)27-18-9-11-19(12-10-18)28-23(30)29-22-4-3-13-31-22/h3-14H,1-2H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyKSQYAYQRECDXSB-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.29
Rot. Bonds6

About 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea

1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea (PubChem CID 122297869) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea
PubChem CID122297869
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccs4)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H22N6OS/c1-15-5-7-17(8-6-15)26-20-14-21(25-16(2)24-20)27-18-9-11-19(12-10-18)28-23(30)29-22-4-3-13-31-22/h3-14H,1-2H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyKSQYAYQRECDXSB-UHFFFAOYSA-N
XLogP6.29
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
1-(3-methylphenyl)-3-thiophen-2-ylurea
CID 108889157
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
1-(4-hydroxyphenyl)-3-thiophen-2-ylurea
CID 108889117
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
1-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-thiophen-2-ylurea
CID 122354873
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122297707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea (CID 122297869) is 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccs4)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea?
The InChIKey is KSQYAYQRECDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-15-5-7-17(8-6-15)26-20-14-21(25-16(2)24-20)27-18-9-11-19(12-10-18)28-23(30)29-22-4-3-13-31-22/h3-14H,1-2H3,(H2,28,29,30)(H2,24,25,26,27).
What are the key properties of 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea?
1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea has a molecular weight of 430.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 122297869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).