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

C26H21N5O3 — CID 5329812

IUPAC1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h2-15H,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyKOXXIOJJABCMDV-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.79
Rot. Bonds5

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

1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea (PubChem CID 5329812) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea
PubChem CID5329812
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h2-15H,1H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyKOXXIOJJABCMDV-UHFFFAOYSA-N
XLogP5.79
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.79
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-phenylurea?
The IUPAC name of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea (CID 5329812) is 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea is COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The InChIKey is KOXXIOJJABCMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-33-20-13-9-17(10-14-20)23-21(22-24(27)28-15-29-25(22)34-23)16-7-11-19(12-8-16)31-26(32)30-18-5-3-2-4-6-18/h2-15H,1H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-phenylurea has a molecular weight of 451.49 g/mol, XLogP of 5.79, 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-phenylurea is sourced from PubChem (CID 5329812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).