1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

C21H19N5O2 — CID 52941625

IUPAC1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2)c1
InChIInChI=1S/C21H19N5O2/c1-14-4-3-5-16(12-14)25-21(27)24-15-6-8-17(9-7-15)28-20-19-18(22-13-23-20)10-11-26(19)2/h3-13H,1-2H3,(H2,24,25,27)
InChIKeyFAICIPSJBXCWEZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.71
Rot. Bonds4

About 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52941625) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52941625
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2)c1
InChIInChI=1S/C21H19N5O2/c1-14-4-3-5-16(12-14)25-21(27)24-15-6-8-17(9-7-15)28-20-19-18(22-13-23-20)10-11-26(19)2/h3-13H,1-2H3,(H2,24,25,27)
InChIKeyFAICIPSJBXCWEZ-UHFFFAOYSA-N
XLogP4.71
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyaniline
CID 143388806
(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87646295
(Z)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68986057
N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
CID 170566547
1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52943829
3-methyl-N-(4-quinazolin-4-yloxyphenyl)benzamide
CID 24661832
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 71575214
1-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-(3-methylphenyl)urea
CID 122312668
3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid
CID 69182037

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52941625) is 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is FAICIPSJBXCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-14-4-3-5-16(12-14)25-21(27)24-15-6-8-17(9-7-15)28-20-19-18(22-13-23-20)10-11-26(19)2/h3-13H,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 373.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52941625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).