3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline

C14H17N3O3 — CID 62760612

IUPAC3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
SMILESCOc1cc(NCc2cncnc2)cc(OC)c1OC
InChIInChI=1S/C14H17N3O3/c1-18-12-4-11(5-13(19-2)14(12)20-3)17-8-10-6-15-9-16-7-10/h4-7,9,17H,8H2,1-3H3
InChIKeyLLKAEEXOXZEAEE-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.11
Rot. Bonds6

About 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline

3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62760612) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62760612
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
SMILESCOc1cc(NCc2cncnc2)cc(OC)c1OC
InChIInChI=1S/C14H17N3O3/c1-18-12-4-11(5-13(19-2)14(12)20-3)17-8-10-6-15-9-16-7-10/h4-7,9,17H,8H2,1-3H3
InChIKeyLLKAEEXOXZEAEE-UHFFFAOYSA-N
XLogP2.11
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
CID 62759295
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23766005
6-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851491
3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
CID 59736864
6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663833
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171705192
N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
CID 17221805

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline (CID 62760612) is 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline is COc1cc(NCc2cncnc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is LLKAEEXOXZEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-12-4-11(5-13(19-2)14(12)20-3)17-8-10-6-15-9-16-7-10/h4-7,9,17H,8H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline?
3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 275.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62760612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).