4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine

C16H21ClN6O4 — CID 21080784

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCOCCOCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN6O4/c17-12-1-3-13(4-2-12)21-16-20-11-14(23(24)25)15(22-16)19-6-8-27-10-9-26-7-5-18/h1-4,11H,5-10,18H2,(H2,19,20,21,22)
InChIKeyFJUUOZMGXPNQEW-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.19
Rot. Bonds12

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 21080784) has the molecular formula C16H21ClN6O4 and a molecular weight of 396.84 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID21080784
Molecular FormulaC16H21ClN6O4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCOCCOCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN6O4/c17-12-1-3-13(4-2-12)21-16-20-11-14(23(24)25)15(22-16)19-6-8-27-10-9-26-7-5-18/h1-4,11H,5-10,18H2,(H2,19,20,21,22)
InChIKeyFJUUOZMGXPNQEW-UHFFFAOYSA-N
XLogP2.19
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
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
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (CID 21080784) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is NCCOCCOCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is FJUUOZMGXPNQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O4/c17-12-1-3-13(4-2-12)21-16-20-11-14(23(24)25)15(22-16)19-6-8-27-10-9-26-7-5-18/h1-4,11H,5-10,18H2,(H2,19,20,21,22).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 396.84 g/mol, XLogP of 2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21080784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).