4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C27H27N5O2 — CID 24914613

IUPAC4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cn2)cc1OC
InChIInChI=1S/C27H27N5O2/c1-33-25-10-6-20(13-26(25)34-2)23-9-3-18(14-29-23)16-32-12-11-24-21(17-32)15-30-27(31-24)19-4-7-22(28)8-5-19/h3-10,13-15H,11-12,16-17,28H2,1-2H3
InChIKeyTVKOWZPOEGVHSL-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.36
Rot. Bonds6

About 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24914613) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24914613
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cn2)cc1OC
InChIInChI=1S/C27H27N5O2/c1-33-25-10-6-20(13-26(25)34-2)23-9-3-18(14-29-23)16-32-12-11-24-21(17-32)15-30-27(31-24)19-4-7-22(28)8-5-19/h3-10,13-15H,11-12,16-17,28H2,1-2H3
InChIKeyTVKOWZPOEGVHSL-UHFFFAOYSA-N
XLogP4.36
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914424
4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24913983
2-(4-aminophenyl)-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946013
4-[6-[(2,5-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928812
6-[[6-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914383
4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
CID 24928959
4-[6-[[6-(furan-2-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24913920
4-[6-[(5-methyl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917699
6-[[6-(5-chloro-2-methoxyphenyl)-3-pyridinyl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914351
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914311
2-phenyl-6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913972
4-[6-[(5-fluoro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917174

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24914613) is 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is COc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cn2)cc1OC.
What is the InChIKey of 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is TVKOWZPOEGVHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-33-25-10-6-20(13-26(25)34-2)23-9-3-18(14-29-23)16-32-12-11-24-21(17-32)15-30-27(31-24)19-4-7-22(28)8-5-19/h3-10,13-15H,11-12,16-17,28H2,1-2H3.
What are the key properties of 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 453.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24914613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).