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

C14H17N3O3 — CID 62759295

IUPAC3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
SMILESCOc1cc(NCc2ccncn2)cc(OC)c1OC
InChIInChI=1S/C14H17N3O3/c1-18-12-6-11(7-13(19-2)14(12)20-3)16-8-10-4-5-15-9-17-10/h4-7,9,16H,8H2,1-3H3
InChIKeyDMQDGTLAXMQELB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.11
Rot. Bonds6

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

3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 62759295) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID62759295
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
SMILESCOc1cc(NCc2ccncn2)cc(OC)c1OC
InChIInChI=1S/C14H17N3O3/c1-18-12-6-11(7-13(19-2)14(12)20-3)16-8-10-4-5-15-9-17-10/h4-7,9,16H,8H2,1-3H3
InChIKeyDMQDGTLAXMQELB-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

3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
CID 62760612
5-methyl-N-(pyrimidin-4-ylmethyl)pyridin-3-amine
CID 107584713
4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62760028
3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663833
4-iodo-N-(pyrimidin-4-ylmethyl)aniline
CID 62760584
2-methoxy-N-[3-(pyrimidin-4-ylmethylamino)phenyl]acetamide
CID 62748713
N-[(1-ethylimidazol-2-yl)methyl]-3,4,5-trimethoxyaniline
CID 62356027
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
(1R)-1-(2-methoxyphenyl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 81397926
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
2-methoxy-2-methyl-N-(pyrimidin-4-ylmethyl)propan-1-amine
CID 104759454
6-ethoxy-N-(pyrimidin-4-ylmethyl)pyrimidin-4-amine
CID 114111488

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline (CID 62759295) is 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline is COc1cc(NCc2ccncn2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is DMQDGTLAXMQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-12-6-11(7-13(19-2)14(12)20-3)16-8-10-4-5-15-9-17-10/h4-7,9,16H,8H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline?
3,4,5-trimethoxy-N-(pyrimidin-4-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-4-ylmethyl)aniline is sourced from PubChem (CID 62759295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).