5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C21H21ClFN7O2 — CID 155415553

IUPAC5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4[N+](=O)[O-])n3)cc2)CC1
InChIInChI=1S/C21H21ClFN7O2/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)25-21-24-13-16(22)20(27-21)26-19-17(23)3-2-4-18(19)30(31)32/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyZUNXCWWMSZNRAC-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.42
Rot. Bonds6

About 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155415553) has the molecular formula C21H21ClFN7O2 and a molecular weight of 457.90 g/mol. Its IUPAC name is 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID155415553
Molecular FormulaC21H21ClFN7O2
Molecular Weight457.90 g/mol
Exact Mass457.14
IUPAC Name5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4[N+](=O)[O-])n3)cc2)CC1
InChIInChI=1S/C21H21ClFN7O2/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)25-21-24-13-16(22)20(27-21)26-19-17(23)3-2-4-18(19)30(31)32/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyZUNXCWWMSZNRAC-UHFFFAOYSA-N
XLogP4.42
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155415553) is 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4[N+](=O)[O-])n3)cc2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZUNXCWWMSZNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O2/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)25-21-24-13-16(22)20(27-21)26-19-17(23)3-2-4-18(19)30(31)32/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 457.90 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-fluoro-6-nitrophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155415553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).