acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine

C27H39N5O2 — CID 143056479

IUPACacetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine
SMILESCC=O.CCCC(Nc1cc(Cc2ccc(C)c(OC)c2)ncn1)c1cccnc1.CCNC
InChIInChI=1S/C22H26N4O.C3H9N.C2H4O/c1-4-6-20(18-7-5-10-23-14-18)26-22-13-19(24-15-25-22)11-17-9-8-16(2)21(12-17)27-3;1-3-4-2;1-2-3/h5,7-10,12-15,20H,4,6,11H2,1-3H3,(H,24,25,26);4H,3H2,1-2H3;2H,1H3
InChIKeyHULXDYPHPGEFRQ-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.16
Rot. Bonds9

About acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine

acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine (PubChem CID 143056479) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine.

Molecular Properties

Compound Nameacetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine
PubChem CID143056479
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Nameacetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine
SMILESCC=O.CCCC(Nc1cc(Cc2ccc(C)c(OC)c2)ncn1)c1cccnc1.CCNC
InChIInChI=1S/C22H26N4O.C3H9N.C2H4O/c1-4-6-20(18-7-5-10-23-14-18)26-22-13-19(24-15-25-22)11-17-9-8-16(2)21(12-17)27-3;1-3-4-2;1-2-3/h5,7-10,12-15,20H,4,6,11H2,1-3H3,(H,24,25,26);4H,3H2,1-2H3;2H,1H3
InChIKeyHULXDYPHPGEFRQ-UHFFFAOYSA-N
XLogP5.16
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 18163096
2-(3,4-dimethoxyphenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 60924306
1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
CID 122172982
1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
CID 163291094
1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
N-(2-methylpropyl)-1-pyridin-3-ylbutan-1-amine
CID 104581333
1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11352655
3-fluoro-4-methoxy-N-(1-pyridin-3-ylethyl)aniline
CID 43380580
1-phenyl-N-[(1R)-1-pyridin-3-ylethyl]butan-1-amine
CID 81406901
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
4-bromo-2-methoxy-6-methyl-N-(1-pyridin-3-ylethyl)aniline
CID 54864197
N-[2-(4-methoxyphenyl)-1-pyridin-3-ylethyl]propan-1-amine
CID 61064118

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine?
The IUPAC name of acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine (CID 143056479) is acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine.
What is the SMILES notation for acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine?
The canonical SMILES for acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine is CC=O.CCCC(Nc1cc(Cc2ccc(C)c(OC)c2)ncn1)c1cccnc1.CCNC.
What is the InChIKey of acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine?
The InChIKey is HULXDYPHPGEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C3H9N.C2H4O/c1-4-6-20(18-7-5-10-23-14-18)26-22-13-19(24-15-25-22)11-17-9-8-16(2)21(12-17)27-3;1-3-4-2;1-2-3/h5,7-10,12-15,20H,4,6,11H2,1-3H3,(H,24,25,26);4H,3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine?
acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine has a molecular weight of 465.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine is sourced from PubChem (CID 143056479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).