5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

C14H10ClF3N6 — CID 90023730

IUPAC5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cc(F)c(CNc2nc(Nc3cn[nH]c3)ncc2Cl)c(F)c1
InChIInChI=1S/C14H10ClF3N6/c15-10-6-20-14(23-8-3-21-22-4-8)24-13(10)19-5-9-11(17)1-7(16)2-12(9)18/h1-4,6H,5H2,(H,21,22)(H2,19,20,23,24)
InChIKeyXVRHRFKEVUCIQB-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.63
Rot. Bonds5

About 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine

5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 90023730) has the molecular formula C14H10ClF3N6 and a molecular weight of 354.72 g/mol. Its IUPAC name is 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID90023730
Molecular FormulaC14H10ClF3N6
Molecular Weight354.72 g/mol
Exact Mass354.06
IUPAC Name5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cc(F)c(CNc2nc(Nc3cn[nH]c3)ncc2Cl)c(F)c1
InChIInChI=1S/C14H10ClF3N6/c15-10-6-20-14(23-8-3-21-22-4-8)24-13(10)19-5-9-11(17)1-7(16)2-12(9)18/h1-4,6H,5H2,(H,21,22)(H2,19,20,23,24)
InChIKeyXVRHRFKEVUCIQB-UHFFFAOYSA-N
XLogP3.63
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine (CID 90023730) is 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1cc(F)c(CNc2nc(Nc3cn[nH]c3)ncc2Cl)c(F)c1.
What is the InChIKey of 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is XVRHRFKEVUCIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6/c15-10-6-20-14(23-8-3-21-22-4-8)24-13(10)19-5-9-11(17)1-7(16)2-12(9)18/h1-4,6H,5H2,(H,21,22)(H2,19,20,23,24).
What are the key properties of 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 354.72 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90023730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).