1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea

C18H14N6O2S — CID 118731590

IUPAC1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C18H14N6O2S/c19-16-20-10-9-15(23-16)26-12-7-5-11(6-8-12)21-17(25)24-18-22-13-3-1-2-4-14(13)27-18/h1-10H,(H2,19,20,23)(H2,21,22,24,25)
InChIKeyXFZQJIPBYQQJHZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.10
Rot. Bonds4

About 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea (PubChem CID 118731590) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea
PubChem CID118731590
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C18H14N6O2S/c19-16-20-10-9-15(23-16)26-12-7-5-11(6-8-12)21-17(25)24-18-22-13-3-1-2-4-14(13)27-18/h1-10H,(H2,19,20,23)(H2,21,22,24,25)
InChIKeyXFZQJIPBYQQJHZ-UHFFFAOYSA-N
XLogP4.10
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701
n-(4-{[6-(4-Phenylpiperazin-1-yl)pyrimidin-4-yl]oxy}-1,3-benzothiazol-2-yl)acetamide
CID 10095108
N-(4-(3-morpholinopyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59327176
N-[4-({6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748579
N-[4-({6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748580
1-(3-Methoxyphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138110
N-[4-({6-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748469
1-(6-Ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
CID 888504
N-(3-phenoxyphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 10291291
N-(6-(2-(4-methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182281
N-(6-(2-(2-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182562
N-(6-(2-Phenoxypyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea (CID 118731590) is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea is Nc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea?
The InChIKey is XFZQJIPBYQQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c19-16-20-10-9-15(23-16)26-12-7-5-11(6-8-12)21-17(25)24-18-22-13-3-1-2-4-14(13)27-18/h1-10H,(H2,19,20,23)(H2,21,22,24,25).
What are the key properties of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea?
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea has a molecular weight of 378.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 118731590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).