2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C22H18ClN5O2 — CID 24930947

IUPAC2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc2[nH]cc(CN3CCc4cnc(-c5ccc(Cl)cc5)nc4C3)c12
InChIInChI=1S/C22H18ClN5O2/c23-17-6-4-14(5-7-17)22-25-10-15-8-9-27(13-19(15)26-22)12-16-11-24-18-2-1-3-20(21(16)18)28(29)30/h1-7,10-11,24H,8-9,12-13H2
InChIKeyFYBRRRHFUZKLOV-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.74
Rot. Bonds4

About 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 24930947) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID24930947
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc2[nH]cc(CN3CCc4cnc(-c5ccc(Cl)cc5)nc4C3)c12
InChIInChI=1S/C22H18ClN5O2/c23-17-6-4-14(5-7-17)22-25-10-15-8-9-27(13-19(15)26-22)12-16-11-24-18-2-1-3-20(21(16)18)28(29)30/h1-7,10-11,24H,8-9,12-13H2
InChIKeyFYBRRRHFUZKLOV-UHFFFAOYSA-N
XLogP4.74
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(1H-indol-3-ylmethyl)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931398
4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931406
7-[(5-methyl-1H-indol-3-yl)methyl]-2-(4-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931103
6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946300
2-(4-chlorophenyl)-7-[(1-methylindol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930632
2-(4-chlorophenyl)-7-[(4,6-dichloropyrimidin-5-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930863
2-(4-chlorophenyl)-7-propyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930380
4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931049
4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910350
2-(4-chlorophenyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930296
7-[(5-bromo-1H-indol-3-yl)methyl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931020
2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915498

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 24930947) is 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is O=[N+]([O-])c1cccc2[nH]cc(CN3CCc4cnc(-c5ccc(Cl)cc5)nc4C3)c12.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is FYBRRRHFUZKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-17-6-4-14(5-7-17)22-25-10-15-8-9-27(13-19(15)26-22)12-16-11-24-18-2-1-3-20(21(16)18)28(29)30/h1-7,10-11,24H,8-9,12-13H2.
What are the key properties of 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 419.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 24930947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).