(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C20H21Br2ClN8O2 — CID 165088269

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(Cc2cnc[nH]c2=O)c1Br
InChIInChI=1S/C10H10BrClN4O.C10H11BrN4O/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-15-9(11)7(5-14-15)3-8-4-12-6-13-10(8)16/h3-5,8,17H,2H2,1H3;4-6H,2-3H2,1H3,(H,12,13,16)
InChIKeyWGMHEYREVZSPNP-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.53
Rot. Bonds6

About (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 165088269) has the molecular formula C20H21Br2ClN8O2 and a molecular weight of 600.70 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID165088269
Molecular FormulaC20H21Br2ClN8O2
Molecular Weight600.70 g/mol
Exact Mass597.98
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(Cc2cnc[nH]c2=O)c1Br
InChIInChI=1S/C10H10BrClN4O.C10H11BrN4O/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-15-9(11)7(5-14-15)3-8-4-12-6-13-10(8)16/h3-5,8,17H,2H2,1H3;4-6H,2-3H2,1H3,(H,12,13,16)
InChIKeyWGMHEYREVZSPNP-UHFFFAOYSA-N
XLogP3.53
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 165088269) is (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is CCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(Cc2cnc[nH]c2=O)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is WGMHEYREVZSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4O.C10H11BrN4O/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-15-9(11)7(5-14-15)3-8-4-12-6-13-10(8)16/h3-5,8,17H,2H2,1H3;4-6H,2-3H2,1H3,(H,12,13,16).
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 600.70 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 165088269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).