4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane

C31H40N4O4 — CID 142891394

IUPAC4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane
SMILESCC.CCCCC(CC)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CCO4)ncn2)cc1
InChIInChI=1S/C29H34N4O4.C2H6/c1-3-5-6-23(4-2)37-24-10-7-20(8-11-24)17-30-28(34)25-16-26(33-19-32-25)29(35)31-18-21-9-12-27-22(15-21)13-14-36-27;1-2/h7-12,15-16,19,23H,3-6,13-14,17-18H2,1-2H3,(H,30,34)(H,31,35);1-2H3
InChIKeyROXQOTOYBMUWFN-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.65
Rot. Bonds12

About 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane

4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane (PubChem CID 142891394) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane
PubChem CID142891394
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane
SMILESCC.CCCCC(CC)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CCO4)ncn2)cc1
InChIInChI=1S/C29H34N4O4.C2H6/c1-3-5-6-23(4-2)37-24-10-7-20(8-11-24)17-30-28(34)25-16-26(33-19-32-25)29(35)31-18-21-9-12-27-22(15-21)13-14-36-27;1-2/h7-12,15-16,19,23H,3-6,13-14,17-18H2,1-2H3,(H,30,34)(H,31,35);1-2H3
InChIKeyROXQOTOYBMUWFN-UHFFFAOYSA-N
XLogP5.65
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-propanoylpyrimidine-4-carboxamide
CID 142891379
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784401
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109339838
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(dimethylamino)benzamide
CID 2738883
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
CID 157013097
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxybenzamide
CID 110787049
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane?
The IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane (CID 142891394) is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane.
What is the SMILES notation for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane?
The canonical SMILES for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane is CC.CCCCC(CC)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CCO4)ncn2)cc1.
What is the InChIKey of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane?
The InChIKey is ROXQOTOYBMUWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4.C2H6/c1-3-5-6-23(4-2)37-24-10-7-20(8-11-24)17-30-28(34)25-16-26(33-19-32-25)29(35)31-18-21-9-12-27-22(15-21)13-14-36-27;1-2/h7-12,15-16,19,23H,3-6,13-14,17-18H2,1-2H3,(H,30,34)(H,31,35);1-2H3.
What are the key properties of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane?
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane has a molecular weight of 532.69 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane is sourced from PubChem (CID 142891394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).