N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C19H17ClFN7O2 — CID 22538511

IUPACN-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17ClFN7O2/c20-17-15(2-1-7-22-17)25-18-16(28(29)30)19(24-12-23-18)27-10-8-26(9-11-27)14-5-3-13(21)4-6-14/h1-7,12H,8-11H2,(H,23,24,25)
InChIKeyWEZLQGGFCMIMQY-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.64
Rot. Bonds5

About N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 22538511) has the molecular formula C19H17ClFN7O2 and a molecular weight of 429.84 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID22538511
Molecular FormulaC19H17ClFN7O2
Molecular Weight429.84 g/mol
Exact Mass429.11
IUPAC NameN-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17ClFN7O2/c20-17-15(2-1-7-22-17)25-18-16(28(29)30)19(24-12-23-18)27-10-8-26(9-11-27)14-5-3-13(21)4-6-14/h1-7,12H,8-11H2,(H,23,24,25)
InChIKeyWEZLQGGFCMIMQY-UHFFFAOYSA-N
XLogP3.64
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 22538511) is N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is WEZLQGGFCMIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O2/c20-17-15(2-1-7-22-17)25-18-16(28(29)30)19(24-12-23-18)27-10-8-26(9-11-27)14-5-3-13(21)4-6-14/h1-7,12H,8-11H2,(H,23,24,25).
What are the key properties of N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 429.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).