2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine

C17H21ClN6O3 — CID 21080855

IUPAC2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCCCN1CCOCC1
InChIInChI=1S/C17H21ClN6O3/c18-13-2-4-14(5-3-13)21-17-20-12-15(24(25)26)16(22-17)19-6-1-7-23-8-10-27-11-9-23/h2-5,12H,1,6-11H2,(H2,19,20,21,22)
InChIKeyLGTKRWGNJWYOOL-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.92
Rot. Bonds8

About 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 21080855) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
PubChem CID21080855
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCCCN1CCOCC1
InChIInChI=1S/C17H21ClN6O3/c18-13-2-4-14(5-3-13)21-17-20-12-15(24(25)26)16(22-17)19-6-1-7-23-8-10-27-11-9-23/h2-5,12H,1,6-11H2,(H2,19,20,21,22)
InChIKeyLGTKRWGNJWYOOL-UHFFFAOYSA-N
XLogP2.92
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
2-N-(4-chlorophenyl)-4-N-(2-morpholin-4-ylethyl)quinazoline-2,4-diamine
CID 164613491
2-N,4-N-bis(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 1095343
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine (CID 21080855) is 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCCCN1CCOCC1.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is LGTKRWGNJWYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c18-13-2-4-14(5-3-13)21-17-20-12-15(24(25)26)16(22-17)19-6-1-7-23-8-10-27-11-9-23/h2-5,12H,1,6-11H2,(H2,19,20,21,22).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 392.85 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).