6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide

C26H23N5O5 — CID 10005599

IUPAC6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CCO5)ncn3)on2)cc1
InChIInChI=1S/C26H23N5O5/c1-34-19-5-3-17(4-6-19)21-11-20(36-31-21)14-28-26(33)23-12-22(29-15-30-23)25(32)27-13-16-2-7-24-18(10-16)8-9-35-24/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,27,32)(H,28,33)
InChIKeyZJXPTXXBESGYTN-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.94
Rot. Bonds8

About 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide

6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10005599) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10005599
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CCO5)ncn3)on2)cc1
InChIInChI=1S/C26H23N5O5/c1-34-19-5-3-17(4-6-19)21-11-20(36-31-21)14-28-26(33)23-12-22(29-15-30-23)25(32)27-13-16-2-7-24-18(10-16)8-9-35-24/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,27,32)(H,28,33)
InChIKeyZJXPTXXBESGYTN-UHFFFAOYSA-N
XLogP2.94
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide (CID 10005599) is 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide is COc1ccc(-c2cc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)CCO5)ncn3)on2)cc1.
What is the InChIKey of 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is ZJXPTXXBESGYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-34-19-5-3-17(4-6-19)21-11-20(36-31-21)14-28-26(33)23-12-22(29-15-30-23)25(32)27-13-16-2-7-24-18(10-16)8-9-35-24/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide?
6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 485.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10005599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).