6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

C16H20ClN5O4 — CID 23493662

IUPAC6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20ClN5O4/c1-25-9-7-21(8-10-26-2)16-14(22(23)24)15(18-11-19-16)20-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,19,20)
InChIKeyQEOXHOBBCYRAKO-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.88
Rot. Bonds10

About 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23493662) has the molecular formula C16H20ClN5O4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23493662
Molecular FormulaC16H20ClN5O4
Molecular Weight381.82 g/mol
Exact Mass381.12
IUPAC Name6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCN(CCOC)c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20ClN5O4/c1-25-9-7-21(8-10-26-2)16-14(22(23)24)15(18-11-19-16)20-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,19,20)
InChIKeyQEOXHOBBCYRAKO-UHFFFAOYSA-N
XLogP2.88
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
6-N-(2-ethylphenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23482627
4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 23488871
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23484598
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine (CID 23493662) is 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is COCCN(CCOC)c1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QEOXHOBBCYRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4/c1-25-9-7-21(8-10-26-2)16-14(22(23)24)15(18-11-19-16)20-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,19,20).
What are the key properties of 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 381.82 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23493662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).