3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

C30H37N7O4 — CID 70341186

IUPAC3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1OC.COc1ccc(N)cc1OC
InChIInChI=1S/C22H26N6O2.C8H11NO2/c1-29-19-5-3-16(13-20(19)30-2)14-26-22-24-8-7-18(27-22)17-4-6-21(25-15-17)28-11-9-23-10-12-28;1-10-7-4-3-6(9)5-8(7)11-2/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,24,26,27);3-5H,9H2,1-2H3
InChIKeyCWBGCTNIPICSOC-UHFFFAOYSA-N
MW559.67 g/mol
LogP3.86
Rot. Bonds9

About 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 70341186) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID70341186
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1OC.COc1ccc(N)cc1OC
InChIInChI=1S/C22H26N6O2.C8H11NO2/c1-29-19-5-3-16(13-20(19)30-2)14-26-22-24-8-7-18(27-22)17-4-6-21(25-15-17)28-11-9-23-10-12-28;1-10-7-4-3-6(9)5-8(7)11-2/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,24,26,27);3-5H,9H2,1-2H3
InChIKeyCWBGCTNIPICSOC-UHFFFAOYSA-N
XLogP3.86
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 70341186) is 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is COc1ccc(CNc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1OC.COc1ccc(N)cc1OC.
What is the InChIKey of 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is CWBGCTNIPICSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C8H11NO2/c1-29-19-5-3-16(13-20(19)30-2)14-26-22-24-8-7-18(27-22)17-4-6-21(25-15-17)28-11-9-23-10-12-28;1-10-7-4-3-6(9)5-8(7)11-2/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,24,26,27);3-5H,9H2,1-2H3.
What are the key properties of 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 559.67 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 70341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).