4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine

C21H31N5O4S — CID 10671220

IUPAC4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1nc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O4S/c1-14(2)16-7-8-17(18(13-16)31-6)24-20-19(26(27)28)21(23-15(3)22-20)25(9-11-29-4)10-12-30-5/h7-8,13-14H,9-12H2,1-6H3,(H,22,23,24)
InChIKeyQMYCIABVQACSDB-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.38
Rot. Bonds12

About 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine

4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 10671220) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID10671220
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1nc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O4S/c1-14(2)16-7-8-17(18(13-16)31-6)24-20-19(26(27)28)21(23-15(3)22-20)25(9-11-29-4)10-12-30-5/h7-8,13-14H,9-12H2,1-6H3,(H,22,23,24)
InChIKeyQMYCIABVQACSDB-UHFFFAOYSA-N
XLogP4.38
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
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'}

Analyze 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
CID 10525974
6-N-(2-bromo-4-propan-2-ylphenyl)-4-N,4-N-diethyl-2-methyl-5-methylsulfanylpyrimidine-4,6-diamine
CID 90670804
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
6-N-(2-ethylphenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23482627
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
N,N-bis(2-methoxyethyl)-5-methyl-3-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10833915
4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 23488871
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[bis(2-methoxyethyl)amino]-1-(4-fluoro-3-nitrophenyl)propan-1-ol
CID 110830686
4-N-(2-methoxyethyl)-2,5-dimethyl-4-N-(2-methylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80785196

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine (CID 10671220) is 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine is COCCN(CCOC)c1nc(C)nc(Nc2ccc(C(C)C)cc2SC)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QMYCIABVQACSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-14(2)16-7-8-17(18(13-16)31-6)24-20-19(26(27)28)21(23-15(3)22-20)25(9-11-29-4)10-12-30-5/h7-8,13-14H,9-12H2,1-6H3,(H,22,23,24).
What are the key properties of 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 449.58 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 10671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).