N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

C34H39N3O4 — CID 18437771

IUPACN-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCc1c(CN(Cc2cccc(OCC)c2)Cc2ccc3c(c2)OCCO3)nc(OC)nc1-c1ccccc1
InChIInChI=1S/C34H39N3O4/c1-4-6-15-29-30(35-34(38-3)36-33(29)27-12-8-7-9-13-27)24-37(22-25-11-10-14-28(20-25)39-5-2)23-26-16-17-31-32(21-26)41-19-18-40-31/h7-14,16-17,20-21H,4-6,15,18-19,22-24H2,1-3H3
InChIKeyUDPWYXZBALGUBW-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.87
Rot. Bonds13

About N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (PubChem CID 18437771) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
PubChem CID18437771
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC NameN-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCc1c(CN(Cc2cccc(OCC)c2)Cc2ccc3c(c2)OCCO3)nc(OC)nc1-c1ccccc1
InChIInChI=1S/C34H39N3O4/c1-4-6-15-29-30(35-34(38-3)36-33(29)27-12-8-7-9-13-27)24-37(22-25-11-10-14-28(20-25)39-5-2)23-26-16-17-31-32(21-26)41-19-18-40-31/h7-14,16-17,20-21H,4-6,15,18-19,22-24H2,1-3H3
InChIKeyUDPWYXZBALGUBW-UHFFFAOYSA-N
XLogP6.87
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (CID 18437771) is N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is CCCCc1c(CN(Cc2cccc(OCC)c2)Cc2ccc3c(c2)OCCO3)nc(OC)nc1-c1ccccc1.
What is the InChIKey of N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The InChIKey is UDPWYXZBALGUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-4-6-15-29-30(35-34(38-3)36-33(29)27-12-8-7-9-13-27)24-37(22-25-11-10-14-28(20-25)39-5-2)23-26-16-17-31-32(21-26)41-19-18-40-31/h7-14,16-17,20-21H,4-6,15,18-19,22-24H2,1-3H3.
What are the key properties of N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine has a molecular weight of 553.70 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butyl-2-methoxy-6-phenylpyrimidin-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 18437771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).