6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine

C21H23Cl2N9O2 — CID 54512714

IUPAC6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1ncc(CCNc2ccc([N+](=O)[O-])c(N)n2)c(N2CCN(c3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C21H23Cl2N9O2/c22-14-1-2-16(15(23)11-14)30-7-9-31(10-8-30)20-13(12-27-21(25)29-20)5-6-26-18-4-3-17(32(33)34)19(24)28-18/h1-4,11-12H,5-10H2,(H3,24,26,28)(H2,25,27,29)
InChIKeyYKGQKWJGIWYYRZ-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.23
Rot. Bonds7

About 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 54512714) has the molecular formula C21H23Cl2N9O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID54512714
Molecular FormulaC21H23Cl2N9O2
Molecular Weight504.38 g/mol
Exact Mass503.14
IUPAC Name6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1ncc(CCNc2ccc([N+](=O)[O-])c(N)n2)c(N2CCN(c3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C21H23Cl2N9O2/c22-14-1-2-16(15(23)11-14)30-7-9-31(10-8-30)20-13(12-27-21(25)29-20)5-6-26-18-4-3-17(32(33)34)19(24)28-18/h1-4,11-12H,5-10H2,(H3,24,26,28)(H2,25,27,29)
InChIKeyYKGQKWJGIWYYRZ-UHFFFAOYSA-N
XLogP3.23
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
CID 22143089
6-N-[2-[7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxyethyl]-3-nitropyridine-2,6-diamine
CID 59313084
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
3-nitro-6-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-2,6-diamine
CID 79815784
N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
CID 58628996
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 79825482
6-N-[2-(cycloheptylamino)ethyl]-3-nitropyridine-2,6-diamine
CID 115306741
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide
CID 69307517
6-N-[2-[[7-(5-chloro-2-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313135
N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide
CID 22254164

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine (CID 54512714) is 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine is Nc1ncc(CCNc2ccc([N+](=O)[O-])c(N)n2)c(N2CCN(c3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is YKGQKWJGIWYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N9O2/c22-14-1-2-16(15(23)11-14)30-7-9-31(10-8-30)20-13(12-27-21(25)29-20)5-6-26-18-4-3-17(32(33)34)19(24)28-18/h1-4,11-12H,5-10H2,(H3,24,26,28)(H2,25,27,29).
What are the key properties of 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 504.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-amino-4-[4-(2,4-dichlorophenyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 54512714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).