5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride

C27H28Cl2N6O4 — CID 161456409

IUPAC5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)c2ccccc2c1N.COc1ccc2ccccc2c1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H17N5O.C11H9NO3.2ClH/c1-22-13-7-9(6-10-8-20-16(19)21-15(10)18)11-4-2-3-5-12(11)14(13)17;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14;;/h2-5,7-8H,6,17H2,1H3,(H4,18,19,20,21);2-7H,1H3;2*1H
InChIKeyWHCVYGGVBRJWPV-UHFFFAOYSA-N
MW571.47 g/mol
LogP5.58
Rot. Bonds5

About 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride

5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride (PubChem CID 161456409) has the molecular formula C27H28Cl2N6O4 and a molecular weight of 571.47 g/mol. Its IUPAC name is 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride.

Molecular Properties

Compound Name5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride
PubChem CID161456409
Molecular FormulaC27H28Cl2N6O4
Molecular Weight571.47 g/mol
Exact Mass570.15
IUPAC Name5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)c2ccccc2c1N.COc1ccc2ccccc2c1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H17N5O.C11H9NO3.2ClH/c1-22-13-7-9(6-10-8-20-16(19)21-15(10)18)11-4-2-3-5-12(11)14(13)17;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14;;/h2-5,7-8H,6,17H2,1H3,(H4,18,19,20,21);2-7H,1H3;2*1H
InChIKeyWHCVYGGVBRJWPV-UHFFFAOYSA-N
XLogP5.58
TPSA165.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride
CID 161356263
5-[(2-methylquinolin-4-yl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 70525377
4-ethyl-2-methoxynaphthalen-1-amine
CID 54175608
5-[[4,5-dimethoxy-2-(2-phenylpropyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 69180694
5-[(2-methylquinolin-4-yl)methyl]pyrimidine-2,4-diamine
CID 70525378
5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 22180855
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
CID 87951352
5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10182389
5-[(2-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10562267
2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
CID 13239131

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride?
The IUPAC name of 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride (CID 161456409) is 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride.
What is the SMILES notation for 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride?
The canonical SMILES for 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride is COc1cc(Cc2cnc(N)nc2N)c2ccccc2c1N.COc1ccc2ccccc2c1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride?
The InChIKey is WHCVYGGVBRJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C11H9NO3.2ClH/c1-22-13-7-9(6-10-8-20-16(19)21-15(10)18)11-4-2-3-5-12(11)14(13)17;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14;;/h2-5,7-8H,6,17H2,1H3,(H4,18,19,20,21);2-7H,1H3;2*1H.
What are the key properties of 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride?
5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride has a molecular weight of 571.47 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride is sourced from PubChem (CID 161456409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).