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

C13H12ClFN8 — CID 50993640

IUPAC5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NCc3ncc(F)cn3)ncc2Cl)n[nH]1
InChIInChI=1S/C13H12ClFN8/c1-7-2-10(23-22-7)20-12-9(14)5-18-13(21-12)19-6-11-16-3-8(15)4-17-11/h2-5H,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyUVGCSZHQRZXEJW-UHFFFAOYSA-N
MW334.75 g/mol
LogP2.45
Rot. Bonds5

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

5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 50993640) has the molecular formula C13H12ClFN8 and a molecular weight of 334.75 g/mol. Its IUPAC name is 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID50993640
Molecular FormulaC13H12ClFN8
Molecular Weight334.75 g/mol
Exact Mass334.09
IUPAC Name5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NCc3ncc(F)cn3)ncc2Cl)n[nH]1
InChIInChI=1S/C13H12ClFN8/c1-7-2-10(23-22-7)20-12-9(14)5-18-13(21-12)19-6-11-16-3-8(15)4-17-11/h2-5H,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyUVGCSZHQRZXEJW-UHFFFAOYSA-N
XLogP2.45
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 50993640) is 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NCc3ncc(F)cn3)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is UVGCSZHQRZXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN8/c1-7-2-10(23-22-7)20-12-9(14)5-18-13(21-12)19-6-11-16-3-8(15)4-17-11/h2-5H,6H2,1H3,(H3,18,19,20,21,22,23).
What are the key properties of 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 334.75 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50993640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).