4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C20H21N5O4 — CID 2835960

IUPAC4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NCc3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O4/c1-28-16-7-3-14(4-8-16)11-21-19-18(25(26)27)20(24-13-23-19)22-12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyHQRAOUKTXJGATQ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.63
Rot. Bonds9

About 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 2835960) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID2835960
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NCc3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O4/c1-28-16-7-3-14(4-8-16)11-21-19-18(25(26)27)20(24-13-23-19)22-12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyHQRAOUKTXJGATQ-UHFFFAOYSA-N
XLogP3.63
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.63
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 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 2835960) is 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CNc2ncnc(NCc3ccc(OC)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is HQRAOUKTXJGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-28-16-7-3-14(4-8-16)11-21-19-18(25(26)27)20(24-13-23-19)22-12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 395.42 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2835960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).