5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine

C19H19N5O5 — CID 633916

IUPAC5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O5/c1-27-15-8-11(7-12-10-22-19(21)23-18(12)20)9-16(28-2)17(15)29-14-5-3-13(4-6-14)24(25)26/h3-6,8-10H,7H2,1-2H3,(H4,20,21,22,23)
InChIKeyXQQZRZPTLJNMLX-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.95
Rot. Bonds7

About 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 633916) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID633916
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O5/c1-27-15-8-11(7-12-10-22-19(21)23-18(12)20)9-16(28-2)17(15)29-14-5-3-13(4-6-14)24(25)26/h3-6,8-10H,7H2,1-2H3,(H4,20,21,22,23)
InChIKeyXQQZRZPTLJNMLX-UHFFFAOYSA-N
XLogP2.95
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 633916) is 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XQQZRZPTLJNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-27-15-8-11(7-12-10-22-19(21)23-18(12)20)9-16(28-2)17(15)29-14-5-3-13(4-6-14)24(25)26/h3-6,8-10H,7H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 397.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethoxy-4-(4-nitrophenoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 633916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).