1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea

C26H20ClN5O3 — CID 5329813

IUPAC1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H20ClN5O3/c1-34-20-12-4-16(5-13-20)23-21(22-24(28)29-14-30-25(22)35-23)15-2-8-18(9-3-15)31-26(33)32-19-10-6-17(27)7-11-19/h2-14H,1H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyAOOCVFDPBYWOCG-UHFFFAOYSA-N
MW485.93 g/mol
LogP6.45
Rot. Bonds5

About 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea

1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 5329813) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea
PubChem CID5329813
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H20ClN5O3/c1-34-20-12-4-16(5-13-20)23-21(22-24(28)29-14-30-25(22)35-23)15-2-8-18(9-3-15)31-26(33)32-19-10-6-17(27)7-11-19/h2-14H,1H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyAOOCVFDPBYWOCG-UHFFFAOYSA-N
XLogP6.45
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea (CID 5329813) is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea is COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is AOOCVFDPBYWOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c1-34-20-12-4-16(5-13-20)23-21(22-24(28)29-14-30-25(22)35-23)15-2-8-18(9-3-15)31-26(33)32-19-10-6-17(27)7-11-19/h2-14H,1H3,(H2,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea?
1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 485.93 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 5329813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).