1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea

C20H16BrN5O2 — CID 10388406

IUPAC1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Br)oc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C20H16BrN5O2/c1-11-3-2-4-14(9-11)26-20(27)25-13-7-5-12(6-8-13)15-16-18(22)23-10-24-19(16)28-17(15)21/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyLLXJXCVWYQIAPP-UHFFFAOYSA-N
MW438.29 g/mol
LogP5.19
Rot. Bonds3

About 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 10388406) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID10388406
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(Br)oc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C20H16BrN5O2/c1-11-3-2-4-14(9-11)26-20(27)25-13-7-5-12(6-8-13)15-16-18(22)23-10-24-19(16)28-17(15)21/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyLLXJXCVWYQIAPP-UHFFFAOYSA-N
XLogP5.19
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69456366
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
CID 172778182
N-[4-[4-amino-6-(2-hydroxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 69055065
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
CID 58506752
1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea
CID 157150438
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (CID 10388406) is 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(Br)oc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is LLXJXCVWYQIAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-11-3-2-4-14(9-11)26-20(27)25-13-7-5-12(6-8-13)15-16-18(22)23-10-24-19(16)28-17(15)21/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 438.29 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10388406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).