4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

C18H17ClFN7O3 — CID 90399156

IUPAC4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN7O3/c19-14-2-1-11(7-15(14)20)23-17-16(27(28)29)9-21-18(25-17)24-12-8-22-26(10-12)13-3-5-30-6-4-13/h1-2,7-10,13H,3-6H2,(H2,21,23,24,25)
InChIKeyPNBOGYZIEVLWBE-UHFFFAOYSA-N
MW433.83 g/mol
LogP4.21
Rot. Bonds6

About 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 90399156) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID90399156
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN7O3/c19-14-2-1-11(7-15(14)20)23-17-16(27(28)29)9-21-18(25-17)24-12-8-22-26(10-12)13-3-5-30-6-4-13/h1-2,7-10,13H,3-6H2,(H2,21,23,24,25)
InChIKeyPNBOGYZIEVLWBE-UHFFFAOYSA-N
XLogP4.21
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine;4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine
CID 159480593
4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine
CID 159252162
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
5-ethyl-4-(2-fluoro-4-pyridinyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203641
2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 159449059
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
1-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597812
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428238
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 90399156) is 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is PNBOGYZIEVLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c19-14-2-1-11(7-15(14)20)23-17-16(27(28)29)9-21-18(25-17)24-12-8-22-26(10-12)13-3-5-30-6-4-13/h1-2,7-10,13H,3-6H2,(H2,21,23,24,25).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 433.83 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90399156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).