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

C19H20ClFN6O — CID 159252162

IUPAC4-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
InChIInChI=1S/C19H20ClFN6O/c20-15-2-1-13(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,3-7,22H2,(H,23,25,26)
InChIKeyGBIJYHJCKXVGJY-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.73
Rot. Bonds5

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

4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine (PubChem CID 159252162) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine
PubChem CID159252162
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name4-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
InChIInChI=1S/C19H20ClFN6O/c20-15-2-1-13(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,3-7,22H2,(H,23,25,26)
InChIKeyGBIJYHJCKXVGJY-UHFFFAOYSA-N
XLogP3.73
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine (CID 159252162) is 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 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 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.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine?
The InChIKey is GBIJYHJCKXVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-15-2-1-13(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,3-7,22H2,(H,23,25,26).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine has a molecular weight of 402.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 159252162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).