6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione

C16H17ClN4O3 — CID 167881015

IUPAC6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCCn1ncc(Cn2c(=O)[nH]c3cc(OC)c(Cl)cc3c2=O)c1C
InChIInChI=1S/C16H17ClN4O3/c1-4-21-9(2)10(7-18-21)8-20-15(22)11-5-12(17)14(24-3)6-13(11)19-16(20)23/h5-7H,4,8H2,1-3H3,(H,19,23)
InChIKeyHFBWXRDWXHGKFK-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.92
Rot. Bonds4

About 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione

6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione (PubChem CID 167881015) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione
PubChem CID167881015
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCCn1ncc(Cn2c(=O)[nH]c3cc(OC)c(Cl)cc3c2=O)c1C
InChIInChI=1S/C16H17ClN4O3/c1-4-21-9(2)10(7-18-21)8-20-15(22)11-5-12(17)14(24-3)6-13(11)19-16(20)23/h5-7H,4,8H2,1-3H3,(H,19,23)
InChIKeyHFBWXRDWXHGKFK-UHFFFAOYSA-N
XLogP1.92
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione (CID 167881015) is 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione is CCn1ncc(Cn2c(=O)[nH]c3cc(OC)c(Cl)cc3c2=O)c1C.
What is the InChIKey of 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is HFBWXRDWXHGKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-4-21-9(2)10(7-18-21)8-20-15(22)11-5-12(17)14(24-3)6-13(11)19-16(20)23/h5-7H,4,8H2,1-3H3,(H,19,23).
What are the key properties of 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione?
6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 348.79 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167881015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).