6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione

C17H19ClN4O3 — CID 167868461

IUPAC6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCn3nc(C)cc3C)c(=O)c2cc1Cl
InChIInChI=1S/C17H19ClN4O3/c1-10-7-11(2)22(20-10)6-4-5-21-16(23)12-8-13(18)15(25-3)9-14(12)19-17(21)24/h7-9H,4-6H2,1-3H3,(H,19,24)
InChIKeyYHRMNQCGKOBZRR-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.26
Rot. Bonds5

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

6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione (PubChem CID 167868461) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione
PubChem CID167868461
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCn3nc(C)cc3C)c(=O)c2cc1Cl
InChIInChI=1S/C17H19ClN4O3/c1-10-7-11(2)22(20-10)6-4-5-21-16(23)12-8-13(18)15(25-3)9-14(12)19-17(21)24/h7-9H,4-6H2,1-3H3,(H,19,24)
InChIKeyYHRMNQCGKOBZRR-UHFFFAOYSA-N
XLogP2.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione (CID 167868461) is 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCCn3nc(C)cc3C)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is YHRMNQCGKOBZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10-7-11(2)22(20-10)6-4-5-21-16(23)12-8-13(18)15(25-3)9-14(12)19-17(21)24/h7-9H,4-6H2,1-3H3,(H,19,24).
What are the key properties of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione?
6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 362.82 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-7-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167868461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).