5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine

C21H22N6O3 — CID 10884015

IUPAC5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
InChIKeySZNFKQXJHREVCC-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.71
Rot. Bonds5

About 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine

5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 10884015) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID10884015
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
InChIKeySZNFKQXJHREVCC-UHFFFAOYSA-N
XLogP2.71
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine (CID 10884015) is 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine is COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SZNFKQXJHREVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 406.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-methoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10884015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).