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

C38H38Cl2F2N12O4 — CID 159480593

IUPACN-(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
SMILESNc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.O=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN6O3.C19H20ClFN6O/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25);1-2,8-11,14H,3-7,22H2,(H,23,25,26)
InChIKeyLWYJMEKHBDJTPY-UHFFFAOYSA-N
MW835.70 g/mol
LogP7.79
Rot. Bonds11

About 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

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 (PubChem CID 159480593) has the molecular formula C38H38Cl2F2N12O4 and a molecular weight of 835.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159480593
Molecular FormulaC38H38Cl2F2N12O4
Molecular Weight835.70 g/mol
Exact Mass834.25
IUPAC NameN-(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
SMILESNc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.O=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN6O3.C19H20ClFN6O/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25);1-2,8-11,14H,3-7,22H2,(H,23,25,26)
InChIKeyLWYJMEKHBDJTPY-UHFFFAOYSA-N
XLogP7.79
TPSA198.88 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.70
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.O=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is LWYJMEKHBDJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3.C19H20ClFN6O/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25);1-2,8-11,14H,3-7,22H2,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 835.70 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159480593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).