4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine

C16H16ClFN6 — CID 118155239

IUPAC4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESFCCn1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1
InChIInChI=1S/C16H16ClFN6/c17-14-10-20-16(22-13-9-21-24(11-13)7-6-18)23-15(14)19-8-12-4-2-1-3-5-12/h1-5,9-11H,6-8H2,(H2,19,20,22,23)
InChIKeyUVDGNXIOYYXTOA-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.65
Rot. Bonds7

About 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine

4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 118155239) has the molecular formula C16H16ClFN6 and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID118155239
Molecular FormulaC16H16ClFN6
Molecular Weight346.80 g/mol
Exact Mass346.11
IUPAC Name4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESFCCn1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1
InChIInChI=1S/C16H16ClFN6/c17-14-10-20-16(22-13-9-21-24(11-13)7-6-18)23-15(14)19-8-12-4-2-1-3-5-12/h1-5,9-11H,6-8H2,(H2,19,20,22,23)
InChIKeyUVDGNXIOYYXTOA-UHFFFAOYSA-N
XLogP3.65
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N2-((1S)-1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine
CID 46866319
Pyrazine-Pyridine Biheteroaryl 57
CID 5330391
N-[2-(3-Fluorophenyl)ethyl]-N'-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethane-1,2-Diamine
CID 118656538
4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
(1S,2S,3R,4R)-3-[[2-[(1-benzylpyrazol-4-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780741
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
CID 118475617
N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475618
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475621
N-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475623
N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475626
N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475635
N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475637

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 118155239) is 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine is FCCn1cc(Nc2ncc(Cl)c(NCc3ccccc3)n2)cn1.
What is the InChIKey of 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is UVDGNXIOYYXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6/c17-14-10-20-16(22-13-9-21-24(11-13)7-6-18)23-15(14)19-8-12-4-2-1-3-5-12/h1-5,9-11H,6-8H2,(H2,19,20,22,23).
What are the key properties of 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 346.80 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118155239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).