4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

C20H28N6O3 — CID 23478586

IUPAC4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H28N6O3/c1-2-3-4-16-5-7-17(8-6-16)24-20-18(26(27)28)19(22-15-23-20)21-9-10-25-11-13-29-14-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,21,22,23,24)
InChIKeyKWZRMQLOFCSIDT-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.22
Rot. Bonds10

About 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478586) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478586
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H28N6O3/c1-2-3-4-16-5-7-17(8-6-16)24-20-18(26(27)28)19(22-15-23-20)21-9-10-25-11-13-29-14-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,21,22,23,24)
InChIKeyKWZRMQLOFCSIDT-UHFFFAOYSA-N
XLogP3.22
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.22
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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Related Compounds

4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22526179
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
CID 108773252
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (CID 23478586) is 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is CCCCc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KWZRMQLOFCSIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-2-3-4-16-5-7-17(8-6-16)24-20-18(26(27)28)19(22-15-23-20)21-9-10-25-11-13-29-14-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 400.48 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).